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1,1,1-트리브로모-2-메틸프로판-2-올

1,1,1-Tribromo-2-methyl-2-propanol

HCID 6424
노트반응
기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
76-08-4
표준 SMILES
CC(C)(O)C(Br)(Br)Br
InChIKey
JUGRTVJQTFZHOM-UHFFFAOYSA-N
분자식
C4H7Br3O
평균 분자량
310.81 g/mol
단동위원소 질량
307.8047

이름 및 식별자

우선 이름
1,1,1-Tribromo-2-methyl-2-propanol
IUPAC
1,1,1-tribromo-2-methylpropan-2-ol
현지명
1,1,1-트리브로모-2-메틸프로판-2-올
영어명
1,1,1-tribromo-2-methylpropan-2-ol
분자식
C4H7Br3O
분자량
310.81

이름 및 동의어

BrometoneBromobutanol1,1,1-Tribromo-2-methylpropan-2-ol1,1,1-TRIBROMO-2-METHYL-2-PROPANOLTribromo-t-butyl alcoholUNII-H9LQ7C4SAQHSDB 5212NSC-2865EINECS 200-931-4BROMOBUTANOL [HSDB]AI3-14655DTXSID50870396
이름 더 보기
1,1,1-트리브로모-2-메틸프로판-2-올Acetone-bromoformTribromo-tert-butyl Alcohol2,2,2-Tribromo-tert-butyl alcohol2-Propanol,1,1,1-tribromo-2-methyl-1,1,1-Tribromo-2-methyl-2-propanol.
2-Methyl-1,1,1-tribromo-2-propanolAcetonebromoform2Tribromomethyl2propanolRefChem:70842Tribromotertbutyl alcoholDTXCID408181212Propanol, 1,1,1tribromo2methylJUGRTVJQTFZHOM-UHFFFAOYSA-N

데이터베이스 식별자

CAS
76-08-4
PubChem CID
6424
DTXSID
DTXSID50870396
UNII
H9LQ7C4SAQ
EC Number
200-931-4
Nikkaji
J4.168H

물성

구조 계산 물성

XLogP
2.5
극성 표면적
20.2 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
1
회전 가능 결합 수
0
무거운 원자 수
8
형식 전하
0
복잡도
83.8

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Halogenated Alcohols
DrugsDEA NFLIS-Drug Category -> Depressants and Tranquilizers
OdorCAMPHOR-LIKE ODOR
TasteCAMPHOR-LIKE TASTE
Color/FormFINE WHITE CRYSTALS
SolubilitySLIGHTLY SOL IN WATER; SOL IN ALCOHOL, ETHER
Melting Point167-176 °C (CRYSTALS FROM DIL ALCOHOL); 169 °C (CRYSTALS FROM ETHER)
Vapor Pressure0.00111 [mmHg]
Physical DescriptionWhite solid with a camphor-like odor; [HSDB]
Stability/Shelf LifeVOLATILIZES IN AIR

물리화학적 성질

녹는점
167 · 167-176° (Aldrich); mp 169° (Viehe)
끓는 점
254.2 · 254.2±35.0 °C(Predicted)
밀도
2.1779 · 2.1779 (rough estimate)
굴절률
1.558 · 1.5580 (estimate)
산도 계수 (pKa)
13.55 · 13.55±0.29(Predicted)
Henry's Law Constant
1 · 1.0×103 mol/(m3Pa) at 25℃, HSDB (2015)
EPA
Brometone (76-08-4)

화학적 성질

Fine,white crystals. Soluble in water, methanol, ether. Combustible.

안전 및 규제

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

GHS 분류

GHS Classification · 4건

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Fire PotentialCOMBUSTIBLE.
Hazards SummaryAbuse may lead to habituation or addiction. [HSDB] See 1-Chloro-2-propanol and 1-Bromo-2-propanol.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 및 보호

Disposal Methods · 1건

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

독성 정보

Environmental Fate · 3건

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 7(SRC), determined from a structure estimation method(2), indicates that 1,1,1-tribromo-2-methyl-2-propanol is expected to have very high mobility in soil(SRC). Volatilization of 1,1,1-tribromo-2-methyl-2-propanol from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 9.6X10-9 atm-cu m/mole(SRC), obtained using a fragment constant estimation method(3). 1,1,1-Tribromo-2-methyl-2-propanol is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.001 mm Hg(SRC), determined from a fragment constant method(4). The importance of biodegradation of 1,1,1-tribromo-2-methyl-2-propanol in soil is not known(SRC).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 7(SRC), determined from a structure estimation method(2), indicates that 1,1,1-tribromo-2-methyl-2-propanol is not expected to adsorb to suspended solids and sediment in water(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 9.6X10-9 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). According to a classification scheme(5), an estimated BCF of 13(3,SRC), from an estimated log Kow(6,SRC), suggests the potential for bioconcentration in aquatic organisms is low(SRC). The importance of biodegradation of 1,1,1-tribromo-2-methyl-2-propanol in water is not known(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1,1,1-tribromo-2-methyl-2-propanol, which has an estimated vapor pressure of 0.001 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 1,1,1-tribromo-2-methyl-2-propanol 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 14 days(SRC) from its estimated rate constant of 1.17X10-12 atm cu m/mol(3).

Adverse EffectsNeurotoxin - Acute solvent syndrome
Soil Adsorption/Mobility · 1건

Using a structure estimation method based on molecular connectivity indices(1), the Koc for 1,1,1-tribromo-2-methyl-2-propanol can be estimated to be about 7(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1,1,1-tribromo-2-methyl-2-propanol is expected to have very high mobility in soil.

Human Toxicity ExcerptsABUSE MAY LEAD TO HABITUATION OR ADDICTION.
Artificial Pollution Sources1,1,1-Tribromo-2-methyl-2-propanol's production and use as a modifier in the polymerization of vinyl chloride(1) may result in its release to the environment through various waste streams(SRC).
Environmental Bioconcentration · 1건

An estimated BCF of 13 was calculated for 1,1,1-tribromo-2-methyl-2-propanol(SRC), using an estimated log Kow of 2.35(1,SRC) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low.

Volatilization from Water/Soil · 1건

The Henry's Law constant for 1,1,1-tribromo-2-methyl-2-propanol is estimated as 9.6X10-9 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 1,1,1-tribromo-2-methyl-2-propanol is expected to be essentially nonvolatile(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as >6,000 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as >50,000 days(SRC). 1,1,1-Tribromo-2-methyl-2-propanol's Henry's Law constant(1) indicates that volatilization from moist soil surfaces is not expected to occur(SRC). 1,1,1-Tribromo-2-methyl-2-propanol is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.001 mm Hg(3) determined from a fragment constant method(3).

Environmental Abiotic Degradation · 1건

The rate constant for the vapor-phase reaction of 1,1,1-tribromo-2-methyl-2-propanol with photochemically-produced hydroxyl radicals has been estimated as 1.17X10-12 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 14 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). 1,1,1-Tribromo-2-methyl-2-propanol is not expected to directly photolyze due to the lack of absorption in the environmental spectrum(2).

Probable Routes of Human ExposureOccupational exposure to 1,1,1-tribromo-2-methyl-2-propanol may occur through inhalation and dermal contact with this compound at workplaces where 1,1,1-tribromo-2-methyl-2-propanol is produced or used. (SRC)
Environmental Fate/Exposure Summary · 1건

1,1,1-Tribromo-2-methyl-2-propanol's production and use as a modifier in the polymerization of vinyl chloride may result in its release to the environment through various waste streams. If released to air, an estimated vapor pressure of 0.001 mm Hg at 25 °C indicates 1,1,1-tribromo-2-methyl-2-propanol will exist solely as a vapor in the ambient atmosphere. Vapor-phase 1,1,1-tribromo-2-methyl-2-propanol 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 14 days. If released to soil, l,1,1-tribromo-2-methyl-2-propanol is expected to have very high mobility based upon an estimated Koc of 7. The importance of biodegradation of 1,1,1-tribromo-2-methyl-2-propanol in soil and water is not known. Volatilization from moist soil surfaces is not expected to be an important fate process based upon an estimated Henry's Law constant of 9.6X10-9 atm-cu m/mole. If released into water, 1,1,1-tribromo-2-methyl-2-propanol is not expected to adsorb to suspended solids and sediment in the water column 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 13 suggests the potential for bioconcentration in aquatic organisms is low. Occupational exposure to 1,1,1-tribromo-2-methyl-2-propanol may occur through inhalation and dermal contact with this compound at workplaces where 1,1,1-tribromo-2-methyl-2-propanol is produced or used. (SRC)

안전 데이터

유해 물질 데이터
76-08-4(Hazardous Substances Data)

화학 및 산업

용도 및 제조

Uses · 3건

Used as modifier in polymerization of vinyl chloride and in other organic synthesis; [HSDB]

AS MODIFIER IN POLYMERIZATION OF VINYL CHLORIDE

Organic synthesis

Methods of ManufacturingPREPD FROM ACETONE & BROMOFORM IN THE PRESENCE OF SODIUM OR POTASSIUM HYDROXIDE.

응용 분야

용도As modifier in polymerization of vinyl chloride, Seymour, US 2716112 (1955 to U.S. Rubber).

공급사4 곳

Zhejiang J&C Biological Technology Co.,Limited+1-2135480471 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
湖北玖天生物医药科技有限公司027-88013699 17354350817 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]

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