2,1,3-苯并噻二唑-5-甲酸

2,1,3-Benzothiadiazole-5-carboxylic acid

HCID 602011CAS 16405-98-4

子结构检索查找相似结构

基本信息

标准SMILES: O=C(O)c1ccc2nsnc2c1
InChIKey: YHMXJZVGBCACMT-UHFFFAOYSA-N
分子式: C7H4N2O2S
平均分子量: 180.19 g/mol
单同位素质量: 179.99934837

名称与标识

首选名称: 2,1,3-Benzothiadiazole-5-carboxylic acid
IUPAC: 2,1,3-benzothiadiazole-5-carboxylic acid
中文名: 2,1,3-苯并噻二唑-5-甲酸
英文名: 2,1,3-Benzothiadiazole-5-carboxylic acid
分子式: C7H4N2O2S
分子量: 180.19

名称与别名

2,1,3-Benzothiadiazole-5-carboxylic acid16405-98-4DTXSID80345128RefChem:80491DTXCID80296202672-956-2YHMXJZVGBCACMT-UHFFFAOYSA-NBenzo[c][1,2,5]thiadiazole-5-carboxylic acidMFCD01647555F0920-1420benzo[c]1,2,5-thiadiazole-5-carboxylic acid4ddm

展开更多名称

2,1,3-苯并噻二唑-5-羧酸2,1,3-苯并噻二唑-5-甲酸苯并[C][1,2,5]噻二唑-5-甲酸2,1,3-苯并噻二唑-5-甲酸,97%BUTTPARK 46\04-59RARECHEM AL BE 1094TIMTEC-BB SBB0073901,2,3-BENZOTHIADIAZOLE-5-CARBOXYLIC ACIDBENZO[1,2,5]THIADIAZOLE-5-CARBOXYLIC ACIDBENZO-1,2,3-THIADIAZOLE-5-CARBOXYLIC ACIDBENZO-2,1,3-THIADIAZOLE-5-CARBOXYLIC ACID2,1,3-Benzothiadiazole-5-carboxylicacid,97%

TimTec1_002664SCHEMBL257289HMS1541J02SMSSF-0015362ALBB-029054BBL010380SBB007390STK712974

数据库标识

CAS: 16405-98-4
PubChem CID: 602011
DTXSID: DTXSID80345128
EC Number: 672-956-2

性质

结构计算性质

XLogP: 1.3
极性表面积: 91.3 Å²
氢键供体: 1
氢键受体: 5
可旋转键: 1
重原子: 12
形式电荷: 0
复杂度: 200

物理化学性质

熔点: 229 °C · 229 °C
沸点: 368.7 · 368.7±15.0 °C(Predicted)
密度: 1.608 · 1.608±0.06 g/cm3(Predicted)
储存条件: Store at room temperature
酸度系数(pKa): 3.16 · 3.16±0.30(Predicted)
外观: Light brown to brown Solid
CAS 数据库: 16405 · 16405-98-4(CAS DataBase Reference)

安全与法规

GHS分类

GHS Classification · 4 条

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.

危害信息

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全数据

危险等级: IRRITANT
安全说明: 26-36/37/39-24/25-39
海关编码: 2934999090
危险品标志: Xi
危险类别码: 36/37/38-41-37/38

化学与工业

试剂价格

H33095 · 5g: 2,1,3-苯并噻二唑-5-甲酸, 97%2,1,3-Benzothiadiazole-5-carboxylic acid, 97% — 5957元
XW021640598404 · 5g: 2,1,3-苯并噻二唑-5-甲酸2,1,3-Benzothiadiazole-5-carboxylic acid — 1641元