3-ブロモ-4-ヒドロキシベンゼン酢酸

3-Bromo-4-hydroxyphenylacetic acid

HCID 2769628

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 38692-80-7
標準SMILES: O=C(O)Cc1ccc(O)c(Br)c1
InChIKey: BFVCOQXPSXVGPS-UHFFFAOYSA-N
分子式: C8H7BrO3
平均分子量: 231.04 g/mol
単同位体質量: 229.95786

名称と識別子

優先名称: 3-Bromo-4-hydroxyphenylacetic acid
IUPAC: 2-(3-bromo-4-hydroxyphenyl)acetic acid
現地名: 3-ブロモ-4-ヒドロキシベンゼン酢酸
英語名: 3-Bromo-4-hydroxyphenylacetic acid
分子式: C8H7BrO3
分子量: 231.04

名称と別名

3-Bromo-4-hydroxyphenylacetic acid38692-80-7U77FZB4AX8EINECS 254-089-8DTXSID20191984Benzeneacetic acid, 3-bromo-4-hydroxy-ACETIC ACID, (3-BROMO-4-HYDROXYPHENYL)-RefChem:93168DTXCID60114475254-089-82-(3-bromo-4-hydroxyphenyl)acetic acidMFCD00016833

名称をさらに表示

3-ブロモ-4-ヒドロキシフェニル酢酸3-ブロモ-4-ヒドロキシベンゼン酢酸3-ブロモ-4-ヒドロキシフェニル酢酸臭化物2-(3-ブロモ-4-ヒドロキシフェニル)酢酸3-Bromo-4-hydroxyphenyl

3-bromo-4-hydroxybenzeneacetic acid2-[3-bromo-4-hydroxyphenyl]acetic acid(3-bromo-4-hydroxyphenyl)acetic acid3-Bromo-4-hydroxyphenylaceticacid(3-Bromo-4-hydroxy-phenyl)-acetic acid2-(3-bromo-4-hydroxy-phenyl)acetic acidUNII-U77FZB4AX8SCHEMBL134713

データベース識別子

CAS: 38692-80-7
PubChem CID: 2769628
DTXSID: DTXSID20191984
UNII: U77FZB4AX8
EC Number: 254-089-8
Nikkaji: J267.296K

物性

構造計算による物性

XLogP: 1.7
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: 2
重原子数: 12
形式電荷: 0
複雑度: 172

物理化学的性質

融点: 105 · 105-107℃
沸点: 364 ℃ · 364℃
比重(密度): 1.757 · 1.757
闪点: 174 ℃ · 174℃
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 4.33 · 4.33±0.10(Predicted)
CAS データベース: 38692 · 38692-80-7(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.