CAS 49839-81-8 2-(3-Bromophenyl)-2-hydroxyacetic acid (HCID 2757028)

기본 정보

CAS: 49839-81-8
표준 SMILES: O=C(O)C(O)c1cccc(Br)c1
InChIKey: CBEMVOYIUQADIA-UHFFFAOYSA-N
분자식: C8H7BrO3
평균 분자량: 231.04 g/mol
단동위원소 질량: 229.95785618

이름 및 식별자

우선 이름: 2-(3-Bromophenyl)-2-hydroxyacetic acid
IUPAC: 2-(3-bromophenyl)-2-hydroxyacetic acid
현지명: 3-브로모만델산
영어명: 3-BROMOMANDELIC ACID
분자식: C8H7BrO3
분자량: 231.04

이름 및 동의어

2-(3-bromophenyl)-2-hydroxyacetic acidRefChem:455263673-650-13-Bromomandelic acid49839-81-8MFCD03789129(3-bromophenyl)(hydroxy)acetic acid3-Bromo-a-hydroxy-benzeneacetic acid2-(3-bromophenyl)-2-hydroxy-acetic AcidSCHEMBL742998SCHEMBL31038341SCHEMBL31736245

이름 더 보기

3-브로모만델산Benzeneacetic acid, 3-bromo-α-hydroxy-3-Bromo-alpha-hydroxybenzeneacetic acid

(3-bromophenyl)hydroxyacetic acidDTXSID80373704CBEMVOYIUQADIA-UHFFFAOYSA-NZBA83981(3-Bromo-phenyl)-hydroxy-acetic acidAKOS0104891222-(3-bromophenyl)-2-hydroxyaceticacidAS-63701

데이터베이스 식별자

CAS: 49839-81-8
PubChem CID: 2757028
DTXSID: DTXSID80373704
EC Number: 673-650-1
Nikkaji: J137.004I

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 172

물리화학적 성질

녹는점: 119 · 119-121°C
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 1 · pK1: 3.13 (25°C)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.