苯并-1,2,3-噻二唑-5-羧酸

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

HCID 2735458CAS 192948-09-7

子结构检索查找相似结构

基本信息

标准SMILES: O=C(O)c1ccc2snnc2c1
InChIKey: OUIALVLMUYKKKS-UHFFFAOYSA-N
分子式: C7H4N2O2S
平均分子量: 180.19 g/mol
单同位素质量: 179.99934855

名称与标识

首选名称: 1,2,3-Benzothiadiazole-5-carboxylic acid
IUPAC: 1,2,3-benzothiadiazole-5-carboxylic acid
中文名: 苯并-1,2,3-噻二唑-5-羧酸
英文名: 1,2,3-Benzothiadiazole-5-carboxylic acid
分子式: C7H4N2O2S
分子量: 180.18

名称与别名

1,2,3-benzothiadiazole-5-carboxylic acid192948-09-7DTXSID60370736RefChem:214610DTXCID30321770811-176-0Benzo[d][1,2,3]thiadiazole-5-carboxylic acidBenzo-1,2,3-thiadiazole-5-carboxylic acidMFCD015705521,2,3-Benzothiadiazole-5-carboxylicacidbenzo[d]1,2,3-thiadiazole-5-carboxylic acidCDS1_000255

展开更多名称

1,2,3-苯并噻二唑-5-羧酸苯并-1,2,3-噻二唑-5-羧酸1,2,3-Benzothiazole-5-carboxylic acidForamsulfuron Impurity 1(nicosulfuron)5-Carboxy-1,2,3-benzothiadiazole, Benzo[d][1,2,3]thiadiazole-5-carboxylic acid

Maybridge1_002543DivK1c_001295SCHEMBL593649HMS548L13OUIALVLMUYKKKS-UHFFFAOYSA-NSHA94809SBB053282AKOS022178918

数据库标识

CAS: 192948-09-7
PubChem CID: 2735458
DTXSID: DTXSID60370736
EC Number: 811-176-0

性质

结构计算性质

XLogP: 1.4
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: 221 · 221-225°C
沸点: 385.2 · 385.2±34.0 °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): 3.21 · 3.21±0.30(Predicted)
外观: Off-white to light brown Solid

安全与法规

GHS分类

GHS Classification · 5 条

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.