3-Bromo-4-hydroxybenzoic acid

HCID 84368

기본 정보

CAS: 14348-41-5
표준 SMILES: O=C(O)c1ccc(O)c(Br)c1
InChIKey: XMEQDAIDOBVHEK-UHFFFAOYSA-N
분자식: C7H5BrO3
평균 분자량: 217.02 g/mol
단동위원소 질량: 215.94220612

개요

3-bromo-4-hydroxybenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional bromo substituent at position 3. It has a role as a bacterial xenobiotic metabolite and an algal metabolite. It is a monohydroxybenzoic acid and a member of bromobenzenes. It is functionally related to a benzoic acid. It is a conjugate acid of a 3-bromo-4-hydroxybenzoate.

이름 및 식별자

우선 이름: 3-Bromo-4-hydroxybenzoic acid
IUPAC: 3-bromo-4-hydroxybenzoic acid
영어명: 3-BROMO-4-HYDROXYBENZOIC ACID HYDRATE
분자식: C7H5BrO3
분자량: 217.02

이름 및 동의어

3-Bromo-4-hydroxybenzoic acid14348-41-5CHEBI:140241EINECS 238-299-7DTXSID90931899RefChem:93166DTXCID701360599238-299-7MFCD00017547Benzoic acid, 3-bromo-4-hydroxy-3-BROMO-4-HYDROXYBENZOIC ACID HYDRATE3 bromo 4 hydroxybenzoic acid

이름 더 보기

RARECHEM AL BO 0750Safinamide Impurity 423-Bromo-4-Hydroxybenzoic3-BroMo-4-hydroxybenzoic Acid 3-Bromo-4-hydroxybenzoic acid, 98%,3-Bromo-4-hydroxybenzoic acid - [B71982]3-Bromo-4-hydroxybenzoic Acid Hydrate>

3-bromo-4-hydroxy-benzoic acid3-bromanyl-4-oxidanyl-benzoic acid3-Bromo-4-hydroxybenzoic acid, 97%SY007886B2739CS-0157135EN300-11807C21850

데이터베이스 식별자

CAS: 14348-41-5
PubChem CID: 84368
DTXSID: DTXSID90931899
ChEBI: CHEBI:140241
EC Number: 238-299-7
Nikkaji: J216.976B

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 160

실험 및 물리화학적 성질

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 155 · 155-160 °C
끓는 점: 338.9 · 338.9±32.0 °C(Predicted)
밀도: 1.861 · 1.861±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 4.18 · 4.18±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: 1S/C7H5BrO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
InChIKey: XMEQDAIDOBVHEK-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(O)c(Br)c1

화학적 성질

Off-white powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.