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Tetrabromophenolphthalein ethyl ester

HCID 92873
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
1176-74-5
표준 SMILES
CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1
InChIKey
SQFXATUXPUCFFO-UHFFFAOYSA-N
분자식
C22H14Br4O4
평균 분자량
662 g/mol
단동위원소 질량
657.76256

개요

RN given refers to parent cpd

이름 및 식별자

우선 이름
Tetrabromophenolphthalein ethyl ester
IUPAC
ethyl 2-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
영어명
Tetrabromophenolphthalein ethyl ester
분자식
C22H14Br4O4
분자량
661.96

이름 및 동의어

Tetrabromophenolphthalein ethyl ester1176-74-53',3'',5',5''-Tetrabromophenolphthalein ethyl esterBromophthalein Magenta EEthyl tetrabromophenolphthaleinDTXSID5044520TBPPE6D91NS781ONSC-16214DTXCID3024520Benzoic acid, 2-((3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxo-2,5-cyclohexadien-1-ylidene)methyl)-, ethyl esterBenzoic acid, 2-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-, ethyl ester
이름 더 보기
NSC 16214BROMOPHTALEIN MAGENTA EPHENOLTETRABROMOPHTHALEINterabormophenolphthalein ethyl esterTetrabromophenolphthalein ethyl ester, pureTetrabroMophenolphthalein ethyl ester, pure 1GR3',3'',5',5''-Tetrabromophenolphthaleineethylester
RefChem:188395214-645-2ethyl 2-((3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl)benzoateBrom Phthalein Magenta EBromophthalein Margenta EMFCD00066387C22H14Br4O4ethyl 2-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate

물성

구조 계산 물성

XLogP
7.6
극성 표면적
63.6 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
4
회전 가능 결합 수
5
무거운 원자 수
30
형식 전하
0
복잡도
752

실험 및 물리화학적 성질

Color/FormYellow crystals from benzene
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point210 °C

물리화학적 성질

녹는점
208 · 208-211 °C
끓는 점
619.9 · 619.9±55.0 °C(Predicted)
밀도
1.9236 · 1.9236 (rough estimate)
굴절률
1.5 · 1.5000 (estimate)
저장 조건
Keep in dark place,Inert atmosphere,Room temperature
산도 계수 (pKa)
6.25 · 6.25±0.40(Predicted)
물리적 상태
가루
색상
노란색에서 빨간색으로
BRN
2228548 · 2228548
Henry's Law Constant
1 · 1.0×1011 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI
InChI=1S/C22H14Br4O4/c1-2-30-22(29)14-6-4-3-5-13(14)19(11-7-15(23)20(27)16(24)8-11)12-9-17(25)21(28)18(26)10-12/h3-10,27H,2H2,1H3
InChIKey
SQFXATUXPUCFFO-UHFFFAOYSA-N

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 100% (5 of 5) of all reports.

Not Classified

Aggregated GHS information provided per 5 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationHazard Traits - Bioaccumulation; Environmental Persistence
Toxic Combustion ProductsHazardous decomposition products formed under fire conditions: Carbon oxides, hydrogen bromide gas.
Hazard Classes and CategoriesNot Classified
Skin, Eye, and Respiratory IrritationsMay cause respiratory tract irritation. May be harmful if absorbed through skin. May cause skin irritation. May cause eye irritation.
Hazardous Reactivities and IncompatibilitiesMaterials to avoid: Strong oxidizing agents.

안전 및 보호

Fire Fighting Procedures · 2건

Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.

Special protective equipment for fire-fighters: Wear self contained breathing apparatus for fire fighting if necessary.

Storage ConditionsKeep container tightly closed in a dry and well-ventilated place. Light sensitive. Store under inert gas. Air sensitive. Air and light sensitive.
Cleanup Methods

화학 및 산업

용도 및 제조

UsespH indicator
General Manufacturing InformationBenzoic acid, 2-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-, ethyl ester: ACTIVE
응용 분야 · 2건

용도3′,3″,5′,5″-Tetrabromophenolphthalein ethyl ester (TBPE) is an anionic dye used as a counter ion in the spectrophotometric determination of cationic surfactants. TBPE is also used in the spectrometric determination of aliphatic primary, secondary and tertiary amines.

일반 설명Visit our Sensor Applications portal to learn more.

공급사87 곳

阿诺西(上海)生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
淄博茵泰医药科技有限公司18766946537 · [email protected]
毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]

관련 반응

1건
반응 기록 만들기
HRID 1356939 반응식
HRID 1356939반응물로uspto-grants-2003_07

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트

데이터베이스 식별자

CAS
1176-74-5
PubChem CID
92873
DTXSID
DTXSID5044520
ChEMBL
CHEMBL3187347
UNII
6D91NS781O
EC Number
214-645-2
Nikkaji
J203.434D
SMILES
C(OCC)(=O)C1=CC=CC=C1/C(/C1=CC(Br)=C(O)C(Br)=C1)=C1\C=C(Br)C(=O)C(Br)=C\1
EPA
2 · Benzoic acid, 2-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-, ethyl ester (1176-74-5)

화학적 성질

Yellow to red powder

· 4건

SRP: Wastewater from contaminant suppression, cleaning of protective clothing/equipment, or contaminated sites should be contained and evaluated for subject chemical or decomposition product concentrations. Concentrations shall be lower than applicable environmental discharge or disposal criteria. Alternatively, pretreatment and/or discharge to a POTW is acceptable only after review by the governing authority. Due consideration shall be given to remediation worker exposure (inhalation, dermal and ingestion) as well as fate during treatment, transfer and disposal. If it is not practicable to manage the chemical in this fashion, it must meet Hazardous Material Criteria for disposal.

Personal precauitions: Avoid dust formation.

Environmental precautions: Do not let product enter drains.

Methods for cleaning up: Sweep up and shovel. Keep in suitable, closed containers for disposal.

Disposal Methods · 2건

SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

Observe all federal, state, and local environmental regulations.

Preventive Measures · 4건

SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.

SRP: Local exhaust ventilation should be applied wherever there is an incidence of point source emissions or dispersion of regulated contaminants in the work area. Ventilation control of the contaminant as close to its point of generation is both the most economical and safest method to minimize personnel exposure to airborne contaminants.

In case of skin contact: Wash off with soap and plenty of water.

In case of eye contact: Flush eyes with water as a precaution.

Personal Protective Equipment (PPE) · 4건

Respiratory protection: Respiratory protection is not required. Where protection from nuisance levels of dusts are desired, use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU).

Hand protection: For prolonged or repeated contact use protective gloves.

Eye protection: Safety glasses.

Provide appropriate exhaust ventilation at places where dust is formed. Normal measures for preventive fire protection.

독성 정보

Environmental Fate · 3건

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 3.2X10+5(SRC), determined from a structure estimation method(2), indicates that Bromophthalein Magenta E is expected to be immobile in soil(SRC). The estimated pKa of Bromophthalein Magenta E is 4.5(3), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4). Volatilization of Bromophthalein Magenta E from moist soil surfaces is not expected to be an important fate process(SRC) given the pKa(3). Bromophthalein Magenta E is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.2X10-15 mm Hg(SRC), determined from a fragment constant method(5).Biodegradation data were not available(SRC, 2009).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 3.2X10+5(SRC), determined from a structure estimation method(2), indicates that Bromophthalein Magenta E is expected to adsorb to suspended solids and sediment(SRC). A estimated pKa of 4.5(3) indicates Bromophthalein Magenta E will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces is not expected to be an important fate process(4). According to a classification scheme(5), an estimated BCF of 7,700(SRC), from an estimated log Kow of 6.4(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is very high, provided the compound is not metabolized by the organism(SRC). Hydrolysis is not expected to be an important process(SRC) based on estimated hydrolysis half-lives of 5.8 years and 210 days at pHs 7 and 8, respectively(8). Biodegradation data were not available(SRC, 2009).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), Bromophthalein Magenta E, which has an estimated vapor pressure of 1.2X10-14 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely in the particulate phase in the ambient atmosphere. Particulate-phase Bromophthalein Magenta E may be removed from the air by wet or dry deposition(SRC). Bromophthalein Magenta E contains chromophores that absorb at wavelengths >290 nm(3) and therefore may be susceptible to direct photolysis by sunlight(SRC).

Soil Adsorption/Mobility · 1건

Using a structure estimation method based on molecular connectivity indices(1), the Koc of Bromophthalein Magenta E can be estimated to be 3.2X10+5(SRC). According to a classification scheme(2), this estimated Koc value suggests that Bromophthalein Magenta E is expected to be immobile in soil. The estimated pKa of Bromophthalein Magenta E is 4.5(3), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).

Artificial Pollution SourcesBromophthalein Magenta E's production and use as a pH indicator(1) may result in its release to the environment through various waste streams(SRC).
Environmental Bioconcentration · 1건

An estimated BCF of 7700 was calculated in fish for Bromophthalein Magenta E(SRC), using an estimated log Kow of 6.4(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is very high, provided the compound is not metabolized by the organism(SRC).

Volatilization from Water/Soil · 1건

An estimated pKa of 4.5(1) indicates Bromophthalein Magenta E will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces or moist soil is not expected to be an important fate process(2). Bromophthalein Magenta E is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.2X10-15 mm Hg(SRC), determined from a fragment constant method(3).

Environmental Abiotic Degradation · 1건

A base-catalyzed second-order hydrolysis rate constant of 3.8X10-2 L/mole-sec(SRC) was estimated using a structure estimation method(1); this corresponds to half-lives of 5.8 years and 210 days at pH values of 7 and 8, respectively(1). Bromophthalein Magenta E contains chromophores that absorb at wavelengths >290 nm(2) and therefore may be susceptible to direct photolysis by sunlight(SRC).

Probable Routes of Human ExposureOccupational exposure to Bromophthalein Magenta E may occur through dermal contact with this compound at workplaces where Bromophthalein Magenta E is produced or used. (SRC)
Environmental Fate/Exposure Summary · 1건

Bromophthalein Magenta E's production and use as a pH indicator may result in its release to the environment through various waste streams. If released to air, an estimated vapor pressure of 1.2X10-14 mm Hg at 25 °C indicates Bromophthalein Magenta E will exist solely in the particulate phase in the atmosphere. Particulate-phase Bromophthalein Magenta E will be removed from the atmosphere by wet or dry deposition. Bromophthalein Magenta E contains chromophores that absorb at wavelengths >290 nm and therefore may be susceptible to direct photolysis by sunlight. If released to soil, Bromophthalein Magenta E is expected to have no mobility based upon an estimated Koc of 3.2X10+5. The estimated pKa of Bromophthalein Magenta E is 4.5, indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts. Volatilization from moist soil is not expected because the acid exists as an anion and anions do not volatilize. Biodegradation data were not available. If released into water, Bromophthalein Magenta E is expected to adsorb to suspended solids and sediment based upon the estimated Koc. The estimated pKa indicates Bromophthalein Magenta E will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces is not expected to be an important fate process. An estimated BCF of 7700 suggests the potential for bioconcentration in aquatic organisms is very high, provided the compound is not metabolized by the organism. Hydrolysis is not expected to be an important process based on estimated hydrolysis half-lives of 5.8 years and 210 days at pHs 7 and 8, respectively. Occupational exposure to Bromophthalein Magenta E may occur through dermal contact with this compound at workplaces where Bromophthalein Magenta E is produced or used. (SRC)

Antidote and Emergency Treatment · 3건

/SRP:/ Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR if necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on the left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Poisons A and B/

/SRP:/ Basic treatment: Establish a patent airway (oropharyngeal or nasopharyngeal airway, if needed). Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if needed. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . Anticipate seizures and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with 0.9% saline (NS) during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 mL/kg up to 200 mL of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool ... . Cover skin burns with dry sterile dressings after decontamination ... . /Poisons A and B/

/SRP:/ Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in severe respiratory distress. Positive-pressure ventilation techniques with a bag valve mask device may be beneficial. Consider drug therapy for pulmonary edema ... . Consider administering a beta agonist such as albuterol for severe bronchospasm ... . Monitor cardiac rhythm and treat arrhythmias as necessary ... . Start IV administration of D5W /SRP: "To keep open", minimal flow rate/. Use 0.9% saline (NS) or lactated Ringer's if signs of hypovolemia are present. For hypotension with signs of hypovolemia, administer fluid cautiously. Watch for signs of fluid overload ... . Treat seizures with diazepam or lorazepam ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Poisons A and B/

안전 데이터

wgk
3
tsca
TSCA listed
HS 번호
29189900
safety_code
22-24/25
F 고인화성물질
8-10-23
스토리지 클래스
11 - Combustible Solids
유해 물질 데이터
1176-74-5(Hazardous Substances Data)
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
南京哈柏医药科技有限公司13376080562 13376090521 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13376591640 · [email protected]
赛默飞世尔科技(中国)有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
越林试剂021-62960152 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
上海石洋化工有限公司021-56795766 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
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武汉壹加壹生物科技有限公司027-027-16602739303 16602739303 · [email protected]
上海孚一生物科技有限公司+86 (21) 61124340
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
九鼎化学(上海)科技有限公司4009209199 · [email protected]
上海谱振生物科技有限公司4001650900 13817534909 · [email protected]
武汉峰耀同辉化学制品有限公司027-87466205 15377579727 · [email protected]
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康幸生物科技(上海)有限公司021-61556450 15800904410
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广东翁江化学试剂有限公司0751-2886750 13927877953 · [email protected]
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杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]