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이소프탈알데히드

Isophthalaldehyde

HCID 34777
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기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
30025-33-3
표준 SMILES
O=Cc1cccc(C=O)c1
InChIKey
IZALUMVGBVKPJD-UHFFFAOYSA-N
분자식
C8H6O2
평균 분자량
134.13 g/mol
단동위원소 질량
134.03677943

이름 및 식별자

우선 이름
Isophthalaldehyde
IUPAC
benzene-1,3-dicarbaldehyde
현지명
이소프탈알데히드
영어명
m-Phthalaldehyde
분자식
C8H6O2
분자량
134.13

이름 및 동의어

Isophthalaldehyde626-19-7m-PhthalaldehydeIsophthaldehyde1,3-Benzenedicarboxaldehydebenzene-1,3-dicarbaldehydeIsophthaldialdehydeIsophtaldehydesIsophtaldehydes [French]3-formylbenzaldehydeEINECS 210-935-8LU162B2N9X
이름 더 보기
아이소프탈알데하이드이소프탈알데히드m-프탈알데히드1,3-BENZENEDIALDEHYDE1,3-phthalaldehyde1,3-BENZENEDICARBALDEHYDEM-PHTHALICDICARBOXALDEHYDEBENZENE-1,3-DICARBOXALDEHYDEm-Phthalaldehyde / Isophthalaldehydem-benzaldehyde
iso-phthalaldehydeNSC 5092BRN 15610384-07-00-02139 (Beilstein Handbook Reference)DTXSID30870718Isophtaldehydes (French)NSC-5092HSDB 8459

데이터베이스 식별자

CAS
30025-33-3、626-19-7
PubChem CID
34777
DTXSID
DTXSID30870718
ChEMBL
CHEMBL2289228
UNII
LU162B2N9X
EC Number
210-935-8
Nikkaji
J53.655E

물성

구조 계산 물성

XLogP
1.2
극성 표면적
34.1 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
2
무거운 원자 수
10
형식 전하
0
복잡도
117

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Color/FormNeedles from dilute alcohol
Solubility · 2건

Slightly soluble in water

Slightly soluble in ethyl ether, chloroform; very soluble in ethanol; soluble in acetone, benzene

Boiling Point246 °C
Decomposition · 2건

Hazardous decomposition products formed under fire conditions - Carbon oxides.

When heated to decomposition it emits acrid smoke and fumes.

Melting Point89 °C
Stability/Shelf LifeStable under recommended storage conditions.

물리화학적 성질

녹는점
87 · 87-88 °C (lit.)
끓는 점
136 °C · 136 °C (12.7517 mmHg)
밀도
1.1603 · 1.1603 (rough estimate)
굴절률
1.48 · 1.4800 (estimate)

안전 및 규제

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

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information1,3-Benzenedicarboxaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (50%)
Hazardous Reactivities and IncompatibilitiesIncompatible materials: Strong oxidizing agents, strong bases.

안전 및 보호

Fire Fighting Procedures · 2건

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

Advice for firefighters: Wear self-contained breathing apparatus for firefighting if necessary.

Storage ConditionsKeep container tightly closed in a dry and well-ventilated place.
Cleanup Methods · 1건

ACCIDENTAL RELEASE MEASURES: Personal precautions, protective equipment and emergency procedures: Avoid dust formation. Avoid breathing vapors, mist or gas. Environmental precautions: No special environmental precautions required. Methods and materials for containment and cleaning up: Sweep up and shovel. Keep in suitable, closed containers for disposal.

화학 및 산업

용도 및 제조

UsesIsophthalaldehyde is used in the synthesis of binuclear ruthenium complex.

응용 분야

용도Isophthalaldehyde is used in the synthesis of binuclear ruthenium complex. It participates in base-catalyzed Knoevenagel condensation reaction.

일반 설명Isophthalaldehyde participates in base-catalyzed Knoevenagel condensation reaction.

상·하류 제품 정보

하류 제품

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isophthalaldehyde3-비닐벤잘데하이드M-디비닐벤젠3-카르복시벤즈알데히드이소프탈산디메틸2-Propenoic acid, 3,3'-(1,3-phenylene)bis-5-니트로이소프탈알데히드

관련 반응

41건
반응 기록 만들기
HRID 22581 반응식
HRID 22581반응물로uspto-grants-1995_06
HRID 22586 반응식
HRID 22586반응물로uspto-grants-1995_06
HRID 22589 반응식
HRID 22589반응물로uspto-grants-1995_06
HRID 22595 반응식
HRID 22595반응물로uspto-grants-1995_06
HRID 22601 반응식
HRID 22601반응물로uspto-grants-1995_06
HRID 30447 반응식
HRID 30447반응물로uspto-grants-2008_09
HRID 58966 반응식
HRID 58966반응물로uspto-grants-2016_09
HRID 95761 반응식
HRID 95761반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
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화합물 노트

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이 페이지에서기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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새 노트새 반응견적 요청하기
인화점
136 °C/17mm · 136°C/17mm
저장 조건
30 °C · Store below +30°C.
용해도
클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태
바늘 모양의 결정성 분말
색상
흰색에서 약간 노란색
수용성
물에 약간 용해됩니다.
BRN
1561038 · 1561038
안정성
안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다.
InChI
1S/C8H6O2/c9-5-7-2-1-3-8(4-7)6-10/h1-6H
InChIKey
IZALUMVGBVKPJD-UHFFFAOYSA-N
SMILES
O=Cc1cccc(C=O)c1
NIST
Isophthalaldehyde(626-19-7)

화학적 성질

colourless or light yellow crystals

Disposal Methods · 2건

SRP: 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 air, soil or water; effects on animal, aquatic and plant life; and conformance with environmental and public health regulations. If it is possible or reasonable use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity or environmental contamination.

Product: Offer surplus and non-recyclable solutions to a licensed disposal company; Contaminated packaging: Dispose of as unused product.

Preventive Measures · 5건

ACCIDENTAL RELEASE MEASURES: Personal precautions, protective equipment and emergency procedures: Avoid dust formation. Avoid breathing vapors, mist or gas. Environmental precautions: No special environmental precautions required.

Precautions for safe handling: Further processing of solid materials may result in the formation of combustible dusts. The potential for combustible dust formation should be taken into consideration before additional processing occurs. Provide appropriate exhaust ventilation at places where dust is formed.

Appropriate engineering controls: General industrial hygiene practice.

Gloves must be inspected prior to use. Use proper glove removal technique (without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands.

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. Ensure that the local ventilation moves the contaminant away from the worker.

Personal Protective Equipment (PPE) · 4건

Eye/face protection: Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection: Handle with gloves.

Body Protection: Choose body protection in relation to its type, to the concentration and amount of dangerous substances, and to the specific work-place.

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).

독성 정보

Environmental Fate · 3건

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 10(SRC), determined from a structure estimation method(2), indicates that isophthalaldehyde is expected to have very high mobility in soil(SRC). Volatilization of isophthalaldehyde from moist soil surfaces is not expected(SRC) given an estimated Henry's Law constant of 3.4X10-8 atm-cu m/mole(SRC), developed using a fragment constant estimation method(2). Isohthalaldehyde is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 7.8X10-3 mm Hg at 25 °C(SRC), determined from a fragment constant method(2). Biodegradation data in soil were not available(SRC, 2018).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 10(SRC), determined from a structure estimation method(2), indicates that isophthalaldehyde is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 3.4X10-8 atm-cu m/mole(SRC), developed using a fragment constant estimation method(2). Isophthalaldehyde is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(3). According to a classification scheme(4), an estimated BCF of 4(SRC), from an estimated log Kow of 1.43(2) and a regression-derived equation(2), suggests the potential for bioconcentration in aquatic organisms is low. Biodegradation data in water were not available(SRC, 2018).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), isophthalaldehyde, which has an estimated vapor pressure of 7.8X10-3 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase isophthalaldehyde is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 11 hours(SRC), calculated from its rate constant of 3.4X10-11 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(2). Based on structural analogy with o-phthalaldehyde, which has an absorption peak at 297 nm(3), isophthalaldehyde may be susceptible to direct photolysis by sunlight(SRC).

Toxicity SummaryIDENTIFICATION AND USE: m-Phthalaldehyde is a solid. It is used in the synthesis of binuclear ruthenium complex. HUMAN STUDIES: There are no data available. ANIMAL STUDIES: There are no data available.
Soil Adsorption/Mobility · 1건

Using a structure estimation method based on molecular connectivity indices(1), the Koc of isophthalaldehyde can be estimated to be 10(SRC). According to a classification scheme(2), this estimated Koc value suggests that isophthalaldehyde is expected to have very high mobility in soil(SRC).

Artificial Pollution SourcesIsopthalaldehyde's production and use as a laboratory chemical(1) may result in its release to the environment through various waste streams(SRC).
Environmental Bioconcentration · 1건

An estimated BCF of 4 was calculated in fish for isophthalaldehyde(SRC), using an estimated log Kow of 1.43(1) and a regression-derived equation(1). According to a classification scheme(2), this BCF suggests the potential for bioconcentration in aquatic organisms is low.

Volatilization from Water/Soil · 1건

The Henry's Law constant for isophthalaldehyde is estimated as 3.4X10-8 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that isophthalaldehyde is expected to be essentially nonvolatile from water and moist soil surfaces(2). Isophthalaldehyde is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 7.8X10-3 mm Hg(SRC), determined from a fragment constant method(1).

Environmental Abiotic Degradation · 1건

The rate constant for the vapor-phase reaction of isophthalaldehyde with photochemically-produced hydroxyl radicals has been estimated as 3.4X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 11 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). Isohthalaldehyde is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(2). Based on structural analogy with o-phthalaldehyde, which has an absorption peak at 297 nm(3), isophthalaldehyde may be susceptible to direct photolysis by sunlight(SRC).

Probable Routes of Human Exposure · 1건

Occupational exposure to isophthalaldehyde may occur through dermal contact with this compound at workplaces where isophthalaldehyde is produced or used. Use data indicate that the general population is not likely to be exposed to isophthalaldehyde. (SRC)

Other Environmental ConcentrationsIsophthalaldehyde was detected in the emissions of canola cooking oil heated to 180 °C; concentration or emission rates were not reported(1).
Environmental Fate/Exposure Summary · 1건

Isophthalaldehyde's production and use as a laboratory chemical may result in its release to the environment through various waste streams. If released to air, an estimated vapor pressure of 7.8X10-3 mm Hg at 25 °C indicates isophthalaldehyde will exist solely as a vapor in the atmosphere. Vapor-phase isophthalaldehyde will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 11 hours. Based on structural analogy with o-phthalaldehyde, which has an absorption peak at 297 nm, isophthalaldehyde may be susceptible to direct photolysis by sunlight. If released to soil, isophthalaldehyde is expected to have very high mobility based upon an estimated Koc of 10. Volatilization from moist soil surfaces is not expected to be an important fate process based upon an estimated Henry's Law constant of 3.4X10-8 atm-cu m/mole. Biodegradation data in soil or water were not available. If released into water, isophthalaldehyde is not expected to adsorb to suspended solids and sediment based upon the estimated Koc. Volatilization from water surfaces is not expected to be an important fate process based upon this compound's estimated Henry's Law constant. An estimated BCF of 4 suggests the potential for bioconcentration in aquatic organisms is low. Hydrolysis is not expected to be an important environmental fate process since this compound lacks functional groups that hydrolyze under environmental conditions (pH 5 to 9). Occupational exposure to isophthalaldehyde may occur through dermal contact with this compound at workplaces where isophthalaldehyde is produced or used. Use data indicate that the general population is not likely to be exposed to isophthalaldehyde. (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 as necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on 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. /Aldehydes and Related Compounds/

/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 necessary. Aggressive airway management may be necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Anticipate seizures and treat if necessary ... . Monitor for shock and treat if necessary ... . Monitor for pulmonary edema 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. Administer activated charcoal ... . /Aldehydes and Related Compounds/

/SRP:/ Advanced treatment: Consider Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in severe respiratory distress. Intubation should be considered at the first sign of upper airway obstruction caused by edema. 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 ... . Start IV administration of D5W /SRP: "To keep open", minimal flow rate/. Use 0.9% saline (NS) or lactated Ringer's (LR) if signs of hypovolemia are present. For hypotension with signs of hypovolemia, administer fluid cautiously. Consider vasopressors if patient is hypotensive with a normal fluid volume. Watch for signs of fluid overload ... . Treat seizures with diazepam (Valium) or lorazepam (Ativan) ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Aldehydes and Related Compounds/

Non-Human Toxicity ValuesLD50 Mouse iv 100 mg/kg

안전 데이터

wgk
3
rtecs
NT1981000
HS 번호
29122900
safety_code
22-24/25
스토리지 클래스
13 - Non Combustible Solids
유해 물질 데이터
626-19-7(Hazardous Substances Data)