苯2,1,3-噻重氮-5-羧酸酯

Methyl 2,1,3-benzothiadiazole-5-carboxylate

HCID 696381CAS 175204-21-4

子结构检索查找相似结构

基本信息

标准SMILES: COC(=O)c1ccc2nsnc2c1
InChIKey: LRMFSMKHXKDUDG-UHFFFAOYSA-N
分子式: C8H6N2O2S
平均分子量: 194.21 g/mol
单同位素质量: 194.01499843

名称与标识

首选名称: Methyl 2,1,3-benzothiadiazole-5-carboxylate
IUPAC: methyl 2,1,3-benzothiadiazole-5-carboxylate
中文名: 苯2,1,3-噻重氮-5-羧酸酯
英文名: METHYL BENZO-2,1,3-THIADIAZOLE-5-CARBOXYLATE
分子式: C8H6N2O2S
分子量: 194.21

名称与别名

175204-21-4methyl 2,1,3-benzothiadiazole-5-carboxylateDTXSID30351299RefChem:353510DTXCID10302365Methyl benzo-2,1,3-thiadiazole-5-carboxylatemethyl benzo[c][1,2,5]thiadiazole-5-carboxylateMFCD001739482,1,3-Benzothiadiazole-5-carboxylic acid, methyl esterChemDiv3_004480Methyl benzo-2,1,3-thiadizole-5-carboxylatemethyl benzo[c]1,2,5-thiadiazole-5-carboxylate

展开更多名称

苯2,1,3-噻重氮-5-羧酸酯苯2,1,3-噻重氮-6-羧酸甲酯苯2,1,3-噻重氮-5-羧酸甲酯2,1,3-苯并噻二唑-5-羧酸甲酯2,1,3-苯基噻二唑-5-羧酸甲酯2,1,3-苯并噻重氮-5-甲酸甲酯苯并-2,1,3-噻二唑-5-羧酸甲酯苯2,1,3-噻重氮-5-羧酸酯,98%苯并[C][1,2,5]噻二唑-5-甲酸甲酯苯并[C][1,2,5]噻二唑-5-羧酸甲酯BUTTPARK 33\04-31RARECHEM AL BF 10945-Bromo-212-fluorobenzylamine&hydrochloride2,1,3-benzothiadiazole-5-carboxylic acid methyl esterBENZO-2,1,3-THIADIAZOLE-5-CARBOXYLIC ACID METHYL ESTER

2,1,3-Benzothiadiazole-5-carboxylicacid, methyl esterSCHEMBL1681173LRMFSMKHXKDUDG-UHFFFAOYSA-NHMS1485L14CCG-43204SBB053989AKOS001664001SDCCGMLS-0066194.P001

数据库标识

CAS: 175204-21-4
PubChem CID: 696381
DTXSID: DTXSID30351299
EC Number: 673-062-5

性质

结构计算性质

XLogP: 1.6
极性表面积: 80.3 Å²
氢键供体: 0
氢键受体: 5
可旋转键: 2
重原子: 13
形式电荷: 0
复杂度: 212

物理化学性质

熔点: 90 · 90-92°C
沸点: 292.1 · 292.1±13.0 °C(Predicted)
密度: 1.413 · 1.413±0.06 g/cm3(Predicted)
储存条件: 2 · Storage temp. 2-8°C
酸度系数(pKa): -0.85 · -0.85±0.36(Predicted)
外观: Light yellow to light brown Solid
CAS 数据库: 175204 · 175204-21-4(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 5 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

hazard_note: Irritant
安全说明: 26-37
海关编码: 2934999090
危险品标志: Xi
危险类别码: 36/37/38

化学与工业

试剂价格

A17111 · 5g: 2,1,3-苯基噻二唑-5-羧酸甲酯, 98%Methyl 2,1,3-benzothiadiazole-5-carboxylate, 98% — 3409元
A17111 · 1g: 2,1,3-苯基噻二唑-5-羧酸甲酯, 98%Methyl 2,1,3-benzothiadiazole-5-carboxylate, 98% — 805元