苯甲酰基异硫氰酸酯 (HCID 68284)

名称与标识

首选名称: Benzoyl isothiocyanate
IUPAC: benzoyl isothiocyanate
中文名: 苯甲酰基异硫氰酸酯
英文名: Benzoyl isothiocyanate
分子式: C8H5NOS
分子量: 163.2

名称与别名

Benzoyl isothiocyanate532-55-8Benzoylthiocarbimiden-benzoyl isothiocyanateBenzoic acid, anhydride with HNCSBenzoic acid, anhydride with isothiocyanic acidUNII-U8J7Q32B86U8J7Q32B86EINECS 208-540-0NSC 29259NSC-29259DTXSID00201257

展开更多名称

异硫代氰酸苄酯苯酰异硫氰酸酯苯甲酰异硫氰酸酯异硫氰酸苯甲酰酯依匹斯汀杂质29苯甲酸基异硫氰酸酯苯甲酰基异硫氰酸酯异硫代氰酸苄酯,98%苯甲酰异硫氰酸酯,98%苯甲酰基异硫氰酸酯【261653】BenzoylisothiocyanteBenzoylisothiocyanatEpinastine Impurity 29N-BENZOYLISOTHIOCYANATEBenzoylIsothiocyanate>Benzoyl isothiocyate, 98%Chloropyramine Impurity 3

BENZOYL ISOTHIOCYANATE [MI]ISOTHIOCYANIC ACID, ANHYDRIDE WITH BENZOIC ACIDRefChem:118782DTXCID00123748208-540-0CPEKAXYCDKETEN-UHFFFAOYSA-NBenzoylisothiocyanateIsothiocyanic Acid Benzoyl Ester

数据库标识

CAS: 532-55-8
PubChem CID: 68284
DTXSID: DTXSID00201257
UNII: U8J7Q32B86
EC Number: 208-540-0
Nikkaji: J6.990F

性质

结构计算性质

XLogP: 3.2
极性表面积: 61.5 Å²
氢键供体: 0
氢键受体: 2
可旋转键: 1
重原子: 11
形式电荷: 0
复杂度: 190

实验与物化性质

SpringerMaterials PropertiesChemical shift

物理化学性质

熔点: 128 °C · 128 °C
沸点: 128 · 128-131 °C/15 mmHg (lit.)
密度: 1.214 g/mL · 1.214 g/mL at 25 °C (lit.)
折射率: 20 · n20/D 1.6354(lit.)
闪点: 230 °F · >230 °F
储存条件: 2 · 2-8°C
溶解度: Chloroform
形态: Liquid
比重: 1.214 · 1.214
颜色: Clear yellow to orange-brown
水溶解性: almost insoluble
敏感性: Moisture Sensitive/Lachrymatory
Merck: 14 · 14,1114
BRN: 606716 · 606716
InChI: 1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H
InChIKey: CPEKAXYCDKETEN-UHFFFAOYSA-N
SMILES: O=C(N=C=S)c1ccccc1
CAS 数据库: 532 · 532-55-8(CAS DataBase Reference)
NIST化学物质信息: Benzoyl isothiocyanate(532-55-8)

安全与法规

GHS分类

GHS Classification · 4 条

Danger

H301 (87.8%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危害信息

Regulatory InformationBenzoyl isothiocyanate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (87.8%)

安全数据

wgk: 3
tsca: T
hazard_note: Lachrymatory/Moisture Sensitive
包装类别: III
危险等级: 6.1
存储类别: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
安全说明: 26-36/37-45-36/37/39
海关编码: 29309070
危险品标志: T,Xi
危险性类别: Acute Tox. 3 OralEye Dam. 1Skin Sens. 1
危险类别码: 25-32-36-43-42/43-36/37/38-20/21/22
危险品运输编号: UN 2810 6.1/PG 3