3-ブロモ-4-ヒドロキシ安息香酸水和物

3-Bromo-4-hydroxybenzoic acid

HCID 84368

基本情報

CAS: 14348-41-5
標準SMILES: O=C(O)c1ccc(O)c(Br)c1
InChIKey: XMEQDAIDOBVHEK-UHFFFAOYSA-N
分子式: C7H5BrO3
平均分子量: 217.02 g/mol
単同位体質量: 215.94220612

概要

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.

名称と識別子

優先名称: 3-Bromo-4-hydroxybenzoic acid
IUPAC: 3-bromo-4-hydroxybenzoic acid
現地名: 3-ブロモ-4-ヒドロキシ安息香酸水和物
英語名: 3-BROMO-4-HYDROXYBENZOIC ACID HYDRATE
分子式: C7H5BrO3
分子量: 217.02

名称と別名

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

名称をさらに表示

3-ブロモ-4-ヒドロキシ安息香酸水和物3-ブロモ-4-ヒドロキシ安息香酸3-ブロモ-4-ヒドロキシ安息香酸水和物臭化物3-ブロモ-4-ヒドロキシ安息香酸 HYDRATE3-ブロモ-4-ヒドロキシ安息香酸, 98%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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.1
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 160

実験および物理化学的性質

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

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 155 · 155-160 °C
沸点: 338.9 · 338.9±32.0 °C(Predicted)
比重(密度): 1.861 · 1.861±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 4.18 · 4.18±0.10(Predicted)
色: White to Almost white
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
CAS データベース: 14348 · 14348-41-5(CAS DataBase Reference)

化学的性質

化学的特性Off-white powder

安全と法規制

GHS分類

GHS Classification · 4 件

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.