5-溴代苯并[b]噻吩-2-羧酸

5-Bromo-benzo(b)thiophene-2-carboxylic acid

HCID 737737CAS 7312-10-9

子结构检索查找相似结构

基本信息

标准SMILES: O=C(O)c1cc2cc(Br)ccc2s1
InChIKey: ONNFNEFYXIPHCA-UHFFFAOYSA-N
分子式: C9H5BrO2S
平均分子量: 257.11 g/mol
单同位素质量: 255.9193625

名称与标识

首选名称: 5-Bromo-benzo(b)thiophene-2-carboxylic acid
IUPAC: 5-bromo-1-benzothiophene-2-carboxylic acid
中文名: 5-溴代苯并[b]噻吩-2-羧酸
英文名: 5-Bromo-1-benzothiophene-2-carboxylic acid
分子式: C9H5BrO2S
分子量: 257.1

名称与别名

5-Bromo-benzo[b]thiophene-2-carboxylic acid5-Bromo-benzo(b)thiophene-2-carboxylic acidRefChem:533956692-275-45-bromo-1-benzothiophene-2-carboxylic acid7312-10-95-bromobenzo[b]thiophene-2-carboxylic acidMFCD01929338Benzo[b]thiophene-2-carboxylic acid, 5-bromo-5-bromobenzothiophene-2-carboxylic acidAN-278/13643032SCHEMBL700588

展开更多名称

5-溴苯并噻吩-2-甲酸5-溴苯并[B]噻吩-2-羧酸5-溴苯并[B]噻吩-2-甲酸5-溴代苯并[B]噻吩-2-羧酸5-溴代苯并[b]噻吩-2-羧酸 7312-10-95-bromo-1,3-benzothiazole-2-carboxylic acid5-Bromo-1-benzothiophene-2-carboxylic acid, 5-Bromo-2-carboxy-1-benzothiophene

SCHEMBL29481855DTXSID20353282ONNFNEFYXIPHCA-UHFFFAOYSA-NALBB-028243FD7313SBB053260AKOS005070291BP-13232

数据库标识

CAS: 7312-10-9
PubChem CID: 737737
DTXSID: DTXSID20353282
EC Number: 692-275-4

性质

结构计算性质

XLogP: 3.5
极性表面积: 65.5 Å²
氢键供体: 1
氢键受体: 3
可旋转键: 1
重原子: 13
形式电荷: 0
复杂度: 222

物理化学性质

熔点: 230 · 230-234°C
沸点: 429.7 · 429.7±25.0 °C(Predicted)
密度: 1.813 · 1.813±0.06 g/cm3(Predicted)
储存条件: 2 · 2-8°C(protect from light)
酸度系数(pKa): 3.29 · 3.29±0.30(Predicted)
形态: powder
颜色: White

安全与法规

GHS分类

GHS Classification · 4 条

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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.

危害信息

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全数据

危险等级: IRRITANT
安全说明: 26
海关编码: 2934999090
危险品标志: Xi,Xn
危险类别码: 22-36

化学与工业

试剂价格

XW02731210905 · 25g: 5-溴-1-苯并噻吩-2-羧酸5-Bromo-1-benzothiophene-2-carboxylic acid — 566元
XW02731210904 · 10g: 5-溴-1-苯并噻吩-2-羧酸5-Bromo-1-benzothiophene-2-carboxylic acid — 227元