2-(4-溴苯基)-1,3,4-噁二唑

2-(4-Bromophenyl)-1,3,4-oxadiazole

HCID 715120CAS 41420-90-0

子结构检索查找相似结构

基本信息

标准SMILES: Brc1ccc(-c2nnco2)cc1
InChIKey: UGBVZNXXRZISHN-UHFFFAOYSA-N
分子式: C8H5BrN2O
平均分子量: 225.04 g/mol
单同位素质量: 223.95852488

名称与标识

首选名称: 2-(4-Bromophenyl)-1,3,4-oxadiazole
IUPAC: 2-(4-bromophenyl)-1,3,4-oxadiazole
中文名: 2-(4-溴苯基)-1,3,4-噁二唑
英文名: 2-(4-bromophenyl)-1,3,4-oxadiazole
分子式: C8H5BrN2O
分子量: 225.04

名称与别名

2-(4-bromophenyl)-1,3,4-oxadiazole41420-90-0MFCD004916141,3,4-Oxadiazole, 2-(4-bromophenyl)-2-(4-Bromo-phenyl)-[1,3,4]oxadiazoleSCHEMBL1194538STK408134AKOS0001757062-(4-bromopbenyl)-1,3,4-oxadiazoleAT32982CS-0192282EN300-79251

展开更多名称

2-(4-溴苯基)-1,3,4-二唑2-(4-溴苯基)-1,3,4-恶二唑2-(4-溴苯基)-1,3,4-噁二唑UKRORGSYN-BB BBV-0654622-(4-bromophenyl)-1，3，4-diazole2-(4-Bromophenyl)-1,3,4-oxadiazole 97%2-(4-bromophenyl)-1,3,4-oxadiazole(SALTDATA: FREE)

AB00087190-01F1018-0255AM10375FT-0660248Cambridge id 5522464SCHEMBL27683332DTXSID10351954HMS1582M12

数据库标识

CAS: 41420-90-0
PubChem CID: 715120
DTXSID: DTXSID10351954
EC Number: 629-920-6
Nikkaji: J2.423.042B

性质

结构计算性质

XLogP: 2.1
极性表面积: 38.9 Å²
氢键供体: 0
氢键受体: 3
可旋转键: 1
重原子: 12
形式电荷: 0
复杂度: 148

物理化学性质

熔点: 142 · 142-147°C
沸点: 303.1 · 303.1±44.0 °C(Predicted)
密度: 1.605 · 1.605±0.06 g/cm3(Predicted)
形态: solid
酸度系数(pKa): -4.67 · -4.67±0.32(Predicted)
InChI: 1S/C8H5BrN2O/c9-7-3-1-6(2-4-7)8-11-10-5-12-8/h1-5H
InChIKey: UGBVZNXXRZISHN-UHFFFAOYSA-N
SMILES: Brc1ccc(cc1)-c2nnco2

安全与法规

GHS分类

GHS Classification · 4 条

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory.

危害信息

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全数据

wgk: 3
存储类别: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
海关编码: 2934999090
危险品标志: Xn
危险性类别: Acute Tox. 4 Oral
危险类别码: 22
危险品运输编号: UN 2811 6.1 / PGIII