4-羧基苯基异硫氰酸酯

4-Isothiocyanatobenzoic acid

HCID 242946CAS 2131-62-6

基本信息

标准SMILES: O=C(O)c1ccc(N=C=S)cc1
InChIKey: RBEFRYQKJYMLCC-UHFFFAOYSA-N
分子式: C8H5NO2S
平均分子量: 179.2 g/mol
单同位素质量: 179.0040994

概述

4-isothiocyanatobenzoic acid is the isothiocyanate formed by substitution of an S=C=N group at the para-position of benzoic acid. It is functionally related to a benzoic acid. It is a conjugate acid of a 4-isothiocyanatobenzoate.

名称与标识

首选名称: 4-Isothiocyanatobenzoic acid
IUPAC: 4-isothiocyanatobenzoic acid
中文名: 4-羧基苯基异硫氰酸酯
英文名: 4-Carboxyphenyl isothiocyanate
分子式: C8H5NO2S
分子量: 179.2

名称与别名

4-Isothiocyanatobenzoic acid2131-62-6Benzoic acid, 4-isothiocyanato-4-IcbaG83CC6APM6NSC-52064CHEBI:64464DTXSID90175579RefChem:995234-carboxy-phenyl-isothiocyanateDTXCID30980704-Carboxyphenyl isothiocyanate

展开更多名称

4-羧苯基异硫氰酸酯4-羧基苯硫异氰酸酯4-异硫氰酸基苯甲酸4-异硫氰酸根合苯甲酸4-羧基苯基异硫氰酸酯4-isothiocyanatobenzoate4-isothiocyanatobenzoicaci4-Isothiocyanatobenzoic acid,98%

4-carboxyphenylisothiocyanatep-isothiocyanatobenzoic acidMFCD00041369Benzoic acid,4-isothiocyanato-RARECHEM AL BO 0440UNII-G83CC6APM6p-Isothiocyanato-benzoesaure4-Carboxyphenyl isothiocyate

数据库标识

CAS: 2131-62-6
PubChem CID: 242946
DTXSID: DTXSID90175579
ChEMBL: CHEMBL6141951
ChEBI: CHEBI:64464
UNII: G83CC6APM6
EC Number: 671-008-5
Nikkaji: J265.474A

性质

结构计算性质

XLogP: 3.5
极性表面积: 81.8 Å²
氢键供体: 1
氢键受体: 4
可旋转键: 2
重原子: 12
形式电荷: 0
复杂度: 215

实验与物化性质

LogP2.44

物理化学性质

熔点: 220 °C · 220 °C
沸点: 361.6 · 361.6±25.0 °C(Predicted)
密度: 1.27 · 1.27
折射率: 1.637 · 1.6370 (estimate)
闪点: 173 ℃ · 173℃
储存条件: Keep Cold
酸度系数(pKa): 3.82 · 3.82±0.10(Predicted)
水溶解性: 19 mg/L · 19mg/L(25 ºC)
CAS 数据库: 2131 · 2131-62-6(CAS DataBase Reference)

安全与法规

GHS分类

GHS Classification · 4 条

Danger

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.