4,4'-二硝基二苯脲

4,4'-Dinitrocarbanilide

HCID 9509CAS 587-90-6

子结构检索查找相似结构

基本信息

标准SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: JEZZOKXIXNSKQD-UHFFFAOYSA-N
分子式: C13H10N4O5
平均分子量: 302.24 g/mol
单同位素质量: 302.06511942

概述

component of NICARBAZIN

名称与标识

首选名称: 4,4'-Dinitrocarbanilide
IUPAC: 1,3-bis(4-nitrophenyl)urea
中文名: 4,4'-二硝基二苯脲
英文名: 1,3-Bis(4-nitrophenyl)urea
分子式: C13H10N4O5
分子量: 302.24

名称与别名

587-90-64,4'-Dinitrocarbanilide4,4'-DinitrodiphenylureaN,N'-Bis(4-nitrophenyl)ureaCarbanilide, 4,4'-dinitro-DTXSID00437619IDD210E75NSC-101086DTXCID8023761RefChem:536364,4-DNC209-607-7

展开更多名称

烟巴嗪杂质1尼卡巴嗪残留物尼卡巴嗪杂质1BNPH(DNA)4,4'-二硝基二苯脲4,4'-二硝基均二苯脲1,3-二(4-硝基苯)脲1,3-双(4-硝基苯基)脲N,N‘-双-4-硝基苯基脲4,4'-二硝基二苯脲标准品BNPH DNCNicarbazin Impurity 14',4''-DINITROCARBANILIDEN,N'-Di(4-nitrophenyl)ureaNicarbazin Related CompoundN,N'-Bis-(4-nitrophenyl)ureaUrea,N,N'-bis(4-nitrophenyl)-

1,3-Bis(4-nitrophenyl)ureaUrea, N,N'-bis(4-nitrophenyl)-N,N'-Di(p-nitrophenyl)ureaN,N'-Bis(p-nitrophenyl)ureaUrea, 1,3-bis(p-nitrophenyl)-MFCD00024602DNCNSC 101086

数据库标识

CAS: 587-90-6
PubChem CID: 9509
DTXSID: DTXSID0043761
ChEMBL: CHEMBL1079395
UNII: 9IDD210E75
EC Number: 209-607-7
Nikkaji: J154.163C

性质

结构计算性质

XLogP: 2.1
极性表面积: 133 Å²
氢键供体: 2
氢键受体: 5
可旋转键: 2
重原子: 22
形式电荷: 0
复杂度: 379

实验与物化性质

Collision Cross Section248.4 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID6034762]

物理化学性质

熔点: 300 °C · >300 °C(lit.)
沸点: 443.29 °C · 443.29°C (rough estimate)
密度: 1.3627 · 1.3627 (rough estimate)
折射率: 1.612 · 1.6120 (estimate)
储存条件: 2 · Sealed in dry,2-8°C
溶解度: DMF (Slightly), DMSO (Slightly, Heated)
形态: Solid
酸度系数(pKa): 12.44 · 12.44±0.70(Predicted)
颜色: Yellow
Merck: 14 · 14,3278
BRN: 2225762 · 2225762
InChI: 1S/C13H10N4O5/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22/h1-8H,(H2,14,15,18)
InChIKey: JEZZOKXIXNSKQD-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(NC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1
CAS 数据库: 587 · 587-90-6(CAS DataBase Reference)
EPA化学物质信息: Urea, N,N'-bis(4-nitrophenyl)- (587-90-6)

安全与法规

GHS分类

GHS Classification · 4 条

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危害信息

Regulatory InformationRegulation (EC) No 1831/2003 (amended)

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全数据

wgk: 3
tsca: TSCA listed
存储类别: 11 - Combustible Solids
安全说明: 26-36
海关编码: 2921490090
危险品标志: Xi
危险性类别: Eye Irrit. 2Skin Irrit. 2STOT SE 3
危险类别码: 36/37/38

化学与工业

用途与制造

General Manufacturing InformationUrea, N,N'-bis(4-nitrophenyl)-: INACTIVE

试剂价格

R12026 · 1ml: 尼卡巴嗪残留物; 4,4’-二硝基均二苯脲，1000ppm4,4’-Dinitrocarbanilide; 1,3-Bis(4-nitrophenyl)urea; N,N’-Bi — 440元
R10972 · 1ml: 尼卡巴嗪残留物标准溶液，100ppm4,4’-Dinitrocarbanilide Standard solution, 100ppm — 210元

供应商49 家

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

盐城通铭生物科技有限公司15195160625 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

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