(alphaS)-alpha-(Chloromethyl)-3,4-difluorobenzenemethanol

HCID 25324204

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1006376-60-8
표준 SMILES: O[C@H](CCl)c1ccc(F)c(F)c1
InChIKey: RYOLLNVCYSUXCP-MRVPVSSYSA-N
분자식: C8H7ClF2O
평균 분자량: 192.59 g/mol
단동위원소 질량: 192.01534896

이름 및 식별자

우선 이름: (alphaS)-alpha-(Chloromethyl)-3,4-difluorobenzenemethanol
IUPAC: (1S)-2-chloro-1-(3,4-difluorophenyl)ethanol
영어명: (1S)-2-chloro-1-(3,4-difluorophenyl)-1-ethanol
분자식: C8H7ClF2O
분자량: 192.59

이름 및 동의어

1006376-60-8(alphaS)-alpha-(Chloromethyl)-3,4-difluorobenzenemethanolRefChem:405760(S)-2-Chloro-1-(3,4-difluorophenyl)ethanol(1S)-2-chloro-1-(3,4-difluorophenyl)ethanol(1S)-2-Chloro-1-(3,4-difluorophenyl)ethan-1-olMFCD09863590(1S)-2-chloro-1-(3,4-difluorophenyl)-1-ethanolTicagrelor Impurity 81Benzenemethanol, alpha-(chloromethyl)-3,4-difluoro-, (alphaS)-(S)-2-Chloro-1-(3,4-difluoro-phenyl)-ethanolTigrelo Impurity 45

이름 더 보기

(S)-2-chloro-1-(3,4difluorophenyl)ethan-1-olBenzenemethanol, α-(chloromethyl)-3,4-difluoro-(αS)-α-(Chloromethyl)-3,4-difluorobenzenemethanolBenzenemethanol, α-(chloromethyl)-3,4-difluoro-, (αS)-Benzenemethanol, α-?(chloromethyl)?-?3,?4-?difluoro-?, (αS)?-

(ALPHAS)-ALPHATicagrelor Impurity N40SCHEMBL2396253SCHEMBL29464069DTXSID50649589RYOLLNVCYSUXCP-MRVPVSSYSA-NGQB37660AKOS016844937

데이터베이스 식별자

CAS: 1006376-60-8
PubChem CID: 25324204
DTXSID: DTXSID50649589
EC Number: 819-945-2
Nikkaji: J2.402.094K

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 145

물리화학적 성질

끓는 점: 256.3 · 256.3±35.0 °C(Predicted)
밀도: 1.372 · 1.372±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 12.49 · 12.49±0.20(Predicted)
물리적 상태: 점성 액체
색상: Clear, almost colourless
InChI: InChI=1/C8H7ClF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,12H,4H2/t8-/s3
InChIKey: RYOLLNVCYSUXCP-SBYBRXNCNA-N
SMILES: [C@@H](C1=CC=C(F)C(F)=C1)(O)CCl |&1:0,r|

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, 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 InformationStatus: Active Update: 29-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22151

Hazard Classes and CategoriesAcute Tox. 3 (50%)

안전 데이터

HS 번호: 2906290090

화학 및 산업

응용 분야 · 1건

용도(S)-2-Chloro-1-(3,4-difluorophenyl)ethanol is a building block used in organic synthesis including bein an intermediate in the synthesis of Ticagrelor (T437700), the first reversible oral P2Y12 receptor antagonist, provides faster, greater, and more consistent ADP-receptor inhibition than Clopidogrel.