(3-broMo-2-Methylphenyl)메탄올

(3-Bromo-2-methylphenyl)methanol

HCID 10035697CAS 83647-43-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1c(Br)cccc1CO
InChIKey: XYDXDWXAAQXHLK-UHFFFAOYSA-N
분자식: C8H9BrO
평균 분자량: 201.06 g/mol
단동위원소 질량: 199.98367701

이름 및 식별자

우선 이름: (3-Bromo-2-methylphenyl)methanol
IUPAC: (3-bromo-2-methylphenyl)methanol
현지명: (3-broMo-2-Methylphenyl)메탄올
영어명: (3-broMo-2-Methylphenyl)Methanol
분자식: C8H9BrO
분자량: 201.06

이름 및 동의어

(3-BROMO-2-METHYLPHENYL)METHANOL83647-43-23-bromo-2-methylBenzenemethanolDTXSID30434495RefChem:399966DTXCID20385321112-305-73-bromo-2-methylbenzyl alcohol3-Bromo-2-methyl-benzenemethanolBenzenemethanol, 3-bromo-2-methyl-MFCD11847531(3-bromo-2-methyl-phenyl)methanol

이름 더 보기

(3-broMo-2-Methylphenyl)메탄올2-methyl-3-bromobenzyl alcohol(3-broMo-2-Methylphenyl)Methano3-Bromo-2-methylbenzylalcohol97%3-Bromo-2-methylbenzyl alcohol 97%(3-broMo-2-Methylphenyl)Methanol ISO 9001：2015 REACH(3-Bromo-2-methylphenyl)methanol, (3-Bromo-o-tolyl)methanol

(3-Bromo-2-methyl-phenyl)-methanolSCHEMBL147988SCHEMBL169532752-Methyl-3-bromo-phenylmethanolXYDXDWXAAQXHLK-UHFFFAOYSA-N(3-bromo-2-methylphenyl) methanolAKOS014882525CS-W000403

데이터베이스 식별자

CAS: 83647-43-2
PubChem CID: 10035697
DTXSID: DTXSID30434495
EC Number: 112-305-7

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 105

물리화학적 성질

녹는점: 103 · 103-104 °C(Solv: benzene (71-43-2))
끓는 점: 286.4 · 286.4±25.0 °C(Predicted)
밀도: 1.481 · 1.481±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 니들 크리스탈
산도 계수 (pKa): 14.29 · 14.29±0.10(Predicted)
색상: Faint beige to faint brown

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

HS 번호: 2906290090

화학 및 산업

응용 분야 · 1건

개요3-Bromo-2-methylbenzyl alcohol is a pharmaceutical intermediate, which is obtained by esterification and reduction of 3-bromo-2-methylbenzoic acid. Literature reports that 3-bromo-2-methylbenzyl alcohol can be used to prepare fused ring compounds as PD-1/PD-L1 inhibitors, which have the advantages of high activity, high bioavailability, drug stability, and oral administration.