异硫代氰基4-硝基苯酯

Benzene, 1-isothiocyanato-4-nitro-

HCID 75044CAS 2131-61-5

子结构检索查找相似结构

基本信息

标准SMILES: O=[N+]([O-])c1ccc(N=C=S)cc1
InChIKey: NXHSSIGRWJENBH-UHFFFAOYSA-N
分子式: C7H4N2O2S
平均分子量: 180.19 g/mol
单同位素质量: 179.99934837

概述

See also: 4-Nitrobenzyl-isothiocyanate (annotation moved to).

名称与标识

首选名称: Benzene, 1-isothiocyanato-4-nitro-
IUPAC: 1-isothiocyanato-4-nitrobenzene
中文名: 异硫代氰基4-硝基苯酯
英文名: 4-NITROPHENYL ISOTHIOCYANATE
分子式: C7H4N2O2S
分子量: 180.18

名称与别名

4-Nitrophenyl isothiocyanateBenzene, 1-isothiocyanato-4-nitro-DTXSID9062198EINECS 218-359-9NSC 84691RefChem:562501DTXCID10364622131-61-51-Isothiocyanato-4-nitrobenzene4-Nitrophenylisothiocyanatep-Nitrophenyl isothiocyanateIsothiocyanic Acid 4-Nitrophenyl Ester

展开更多名称

4-硝基苯异硫氰酸酯4-硝苯基异硫氰酸酯4-硝基苯基异硫氰酸酯4-硝基苯硫代异氰酸酯异硫代氰基4-硝基苯酯4-硝基苯硫代异氰酸酯,97%异硫代氰基4-硝基苯酯(易制爆)异硫氰酸4-硝基苯酯(易制爆,甄准不供应)4-NitrophenylIsothiocyanate>4-Nitrophenyl isothiocyate, 98%4-Nitrophenyl isothiocyanate,98%4-Nitrophenyl isothiocyanate 98%4-Nitrophenyl isothiocyanate-97%

1-isothiocyanato-4-nitro-benzeneMFCD000073071-Isothiocyanato-4-nitro-benzen4-nitrobenzenisothiocyanate4-nitro-phenyl isothiocyanatep-Nitrophenylthiocyanat4-Nitrophenyl Isothiocyanate, 98% 25Gr4nitrophenyl isothiocyanate

数据库标识

CAS: 2131-61-5
PubChem CID: 75044
DTXSID: DTXSID9062198
Nikkaji: J284.445A

性质

结构计算性质

XLogP: 3.6
极性表面积: 90.3 Å²
氢键供体: 0
氢键受体: 4
可旋转键: 1
重原子: 12
形式电荷: 0
复杂度: 212

实验与物化性质

SpringerMaterials PropertiesDensity

物理化学性质

熔点: 110 · 110-112 °C(lit.)
沸点: 137 · 137-138 °C11 mm Hg(lit.)
密度: 1.436 · 1.4360 (rough estimate)
折射率: 1.6 · 1.6000 (estimate)
闪点: 137 · 137-138°C/11mm
储存条件: 20 °C · Store at <= 20°C.
溶解度: Very slightly soluble in alcohol and oils.
形态: powder to crystal
颜色: Light orange to Yellow to Green
气味 (Odor): Pungent-sweet herbaceous-spicy odor with resemblance to Bitter-almond and remote similarity to Heliotropine.
水溶解性: It hydrolyzes with water. Soluble in toluene.
敏感性: Moisture Sensitive
BRN: 640027 · 640027
InChI: 1S/C7H4N2O2S/c10-9(11)7-3-1-6(2-4-7)8-5-12/h1-4H
InChIKey: NXHSSIGRWJENBH-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(cc1)N=C=S
CAS 数据库: 2131 · 2131-61-5(CAS DataBase Reference)
EPA化学物质信息: 1 · Benzene, 1-isothiocyanato-4-nitro- (2131-61-5)