Trichloroethanol

HCID 8259CAS 115-20-8
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
OCC(Cl)(Cl)Cl
InChIKey
KPWDGTGXUYRARH-UHFFFAOYSA-N
분자식
C2H3Cl3O
평균 분자량
149.4 g/mol
단동위원소 질량
147.92494776

개요

2,2,2-trichloroethanol is a chloroethanol. It has a role as a mouse metabolite.

이름 및 식별자

우선 이름
Trichloroethanol
IUPAC
2,2,2-trichloroethanol
영어명
Trichloroethanol
분자식
C2H3Cl3O
분자량
149.4

이름 및 동의어

2,2,2-TRICHLOROETHANOL115-20-8TrichloroethanolTrichloroethyl alcoholEthanol, 2,2,2-trichloro-2,2,2-Trichloroethan-1-ol2,2,2-Trichloro-1-ethanol(Hydroxymethyl)trichloromethaneAW835AJ62NDTXSID1021950NSC-66407CHEBI:28094
이름 더 보기
CCl3CH2OH2,2,2-trichloroethylalcoholEthaponoroethanoL38310883062,2,2-TrichL
NSC66407RefChem:80791DTXCID401950204-071-0Trichlorethanol2,2,2-Trichloroethyl alcoholC2H3Cl3O2,2,2-trichloro-ethanol

데이터베이스 식별자

CAS
115-20-8
PubChem CID
8259
DTXSID
DTXSID1021950
ChEMBL
CHEMBL1171、CHEMBL449666
ChEBI
CHEBI:28094
UNII
AW835AJ62N
EC Number
204-071-0
Nikkaji
J2.895I

물성

구조 계산 물성

XLogP
1.4
극성 표면적
20.2 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
1
회전 가능 결합 수
0
무거운 원자 수
6

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Halogenated Alcohols
DrugsPharmaceuticals -> Metabolite of Chloral hydrate
SpringerMaterials PropertiesOptical coefficient
LogP1.42
Density1.54 @25 °C
Solubility83.3 mg/mL at 25 °C

물리화학적 성질

녹는점
17.8 °C · 17.8 °C (lit.)
끓는 점
152 · 152-154 °C (lit.)
밀도
1.56 g/mL · 1.56 g/mL at 20 °C (lit.)
증기 밀도
5.16 · 5.16 (vs air)
증기압
1 mm · 1 mm Hg ( 20 °C)
굴절률
20 · n20/D 1.49(lit.)

화학적 성질

CLEAR COLOURLESS TO LIGHT YELLOW LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Ethanol, 2,2,2-trichloro-

2,2,2-Trichloroethanol: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1건

Causes changes in lungs in oral lethal-dose studies of mice and rats; Causes changes in urine, red blood cells, and renal function tests in repeated dose oral studies of rats; [RTECS] A metabolite of chloral hydrate and trichloroethylene; [REPROTOX] An irritant; [Aldrich MSDS] See Chloral hydrate.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 및 보호

Protective Action Criteria (PAC) · 3건

2.0 [mg/m3]

22 [mg/m3]

130 [mg/m3]

독성 정보

Adverse EffectsNeurotoxin - Acute solvent syndrome

안전 데이터

wgk
1
tsca
TSCA listed
rtecs
KM3850000
ridadr
1760
독성
LDLo orl-rat: 500 mg/kg CRAAA7 17,258,38
HS 번호
29055910

화학 및 산업

약리 정보

Metabolism/MetabolitesTrichloroethanol is a known human metabolite of Trichloroethane.

용도 및 제조

UsesUsed as a therapeutic sedative and hypnotic; [Merck Index]
General Manufacturing InformationEthanol, 2,2,2-trichloro-: ACTIVE

응용 분야

용도2,2,2-Trichloroethanol (TCE) is an active metabolite of Trichloroacetaldehyde monohydrate [chloral hydrate (CH)] (T774055), a sedative/hypnotic that increases cerebral blood flow (CBF).

상·하류 제품 정보

공급사50 곳

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