5‐ブロモ‐2‐メトキシフェニル酢酸

5-Bromo-2-methoxyphenylacetic acid

HCID 555306CAS 7017-48-3

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc(Br)cc1CC(=O)O
InChIKey: BBHBUJQFVCMESB-UHFFFAOYSA-N
分子式: C9H9BrO3
平均分子量: 245.07 g/mol
単同位体質量: 243.97351

名称と識別子

優先名称: 5-Bromo-2-methoxyphenylacetic acid
IUPAC: 2-(5-bromo-2-methoxyphenyl)acetic acid
現地名: 5‐ブロモ‐2‐メトキシフェニル酢酸
英語名: 5-BROMO-2-METHOXYPHENYLACETIC ACID
分子式: C9H9BrO3
分子量: 245.07

名称と別名

5-Bromo-2-methoxyphenylacetic acid7017-48-3RefChem:533308675-665-92-(5-bromo-2-methoxyphenyl)acetic acid(5-bromo-2-methoxyphenyl)acetic acidMFCD00016825Benzeneacetic acid, 5-bromo-2-methoxy-2-methoxy-5-bromophenylacetic acid(5-Bromo-2-methoxy-phenyl)-acetic acidCambridge id 6128138Oprea1_572105

名称をさらに表示

5‐ブロモ‐2‐メトキシフェニル酢酸5-ブロモ-2-メトキシフェニル酢酸RARECHEM AL BO 03372-(5-bromo-2-methoxyphenyl)ethanolJR-13632, 2-(5-Bromo-2-methoxyphenyl)acetic acid, 97%

SCHEMBL1543685-Bromo-2-MethoxyphenylaceticAciSTR054105-Bromo-2-methoxyphenyl acetic acidCL8799SBB017828ZH0012AKOS005144419

データベース識別子

CAS: 7017-48-3
PubChem CID: 555306
EC Number: 675-665-9

物性

構造計算による物性

XLogP: 2
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 184

物理化学的性質

融点: 132 · 132-134°C
沸点: 353.3 · 353.3±27.0 °C(Predicted)
比重(密度): 1.56 · 1.560±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 3.97 · 3.97±0.10(Predicted)
外見: solid
色: Beige
CAS データベース: 7017 · 7017-48-3(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 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.