6-Bromobenzo(d)isothiazole-3-carboxylic acid

HCID 53401192

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 677304-75-5
標準SMILES: O=C(O)c1nsc2cc(Br)ccc12
InChIKey: FWQJCLJQWQXNTD-UHFFFAOYSA-N
分子式: C8H4BrNO2S
平均分子量: 258.09 g/mol
単同位体質量: 256.91461147

名称と識別子

優先名称: 6-Bromobenzo(d)isothiazole-3-carboxylic acid
IUPAC: 6-bromo-1,2-benzothiazole-3-carboxylic acid
英語名: 6-Bromobenzo[d]isothiazole-3-carboxylic acid
分子式: C8H4BrNO2S
分子量: 258.09

名称と別名

6-bromobenzo[d]isothiazole-3-carboxylic acid6-Bromobenzo(d)isothiazole-3-carboxylic acidRefChem:541223822-681-0677304-75-56-bromo-1,2-benzothiazole-3-carboxylic acid6-Bromo-benzo[d]isothiazole-3-carboxylic acidMFCD110427146-BROMO-1,2-BENZISOTHIAZOLE-3-CARBOXYLIC ACID6-Bromobenzoisothiazole-3-carboxylic Acid6-bromobenzo[d]isothiazole-3-carboxylicacidSB38261

名称をさらに表示

6-Bromobenzodisothiazol-3-carboxylic acid6-Bromo-1,2-benzenisothiazole-carboxylic acid1,2-Benzisothiazole-3-carboxylic acid, 6-bromo-

SY109253F19919Z1269172754A835866SCHEMBL260308SCHEMBL30209249DTXSID20694844FWQJCLJQWQXNTD-UHFFFAOYSA-N

データベース識別子

CAS: 677304-75-5
PubChem CID: 53401192
DTXSID: DTXSID20694844
EC Number: 822-681-0

物性

構造計算による物性

XLogP: 2.9
極性表面積: 78.4 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: 1
重原子数: 13
形式電荷: 0
複雑度: 226

物理化学的性質

沸点: 337.5 · 337.5±24.0 °C(Predicted)
比重(密度): 1.912 · 1.912
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 4.69 · 4.69±0.50(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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.