CAS 89938-62-5 2-Chloro-5-(methylsulphonyl)benzoic acid (HCID 2329132)

基本情報

CAS: 89938-62-5
標準SMILES: CS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIKey: SKWDIXBVQATQSG-UHFFFAOYSA-N
分子式: C8H7ClO4S
平均分子量: 234.66 g/mol
単同位体質量: 233.97535738

名称と識別子

優先名称: 2-Chloro-5-(methylsulphonyl)benzoic acid
IUPAC: 2-chloro-5-methylsulfonylbenzoic acid
現地名: 2-クロロ-5-(メチルスルホニル)安息香酸
英語名: 2-Chloro-5-(methylsulfonyl)benzoic acid
分子式: C8H7ClO4S
分子量: 234.66

名称と別名

2-Chloro-5-(methylsulphonyl)benzoic acidRefChem:469227630-094-42-chloro-5-(methylsulfonyl)benzoic acid89938-62-52-chloro-5-methylsulfonylbenzoic acidMFCD027115232-chloro-5-methanesulfonylbenzoic acid2-chloro-5-(methanesulfonyl)benzoic acidMLS000054474Enamine_001737Benzoic acid, 2-chloro-5-(methylsulfonyl)-

名称をさらに表示

2-クロロ-5-(メチルスルホニル)安息香酸Benzoic acid,2-chloro-5-(Methylsulfonyl)-1-Carboxy-2-chloro-5-(methylsulphonyl)benzene

SCHEMBL34694CHEMBL1442647DTXSID30368125HMS1398O21HMS2490B16AR3170XH15225-methanesulfonyl-2-chlorobenzoic acid

データベース識別子

CAS: 89938-62-5
PubChem CID: 2329132
DTXSID: DTXSID30368125
ChEMBL: CHEMBL1442647
EC Number: 630-094-4
Nikkaji: J1.627.749E

物性

構造計算による物性

XLogP: 1.4
極性表面積: 79.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 319

物理化学的性質

融点: 82 · 82-85 °C
沸点: 462.9 · 462.9±45.0 °C(Predicted)
比重(密度): 1.507 · 1.507±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 2.26 · 2.26±0.25(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.