4,4'-Dinitrocarbanilide

HCID 9509

Notes Reactions

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Basic information

CAS: 587-90-6
Standard SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: JEZZOKXIXNSKQD-UHFFFAOYSA-N
Molecular formula: C13H10N4O5
Average molar mass: 302.24 g/mol
Monoisotopic mass: 302.06511942

Overview

component of NICARBAZIN

Names & identifiers

Preferred name: 4,4'-Dinitrocarbanilide
IUPAC: 1,3-bis(4-nitrophenyl)urea
English name: 1,3-Bis(4-nitrophenyl)urea
Molecular formula: C13H10N4O5
Molecular weight: 302.24

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 133 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 22
Formal charge: 0
Complexity: 379

Experimental & physicochemical properties

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

Physicochemical properties

Melting point: 300 °C · >300 °C(lit.)
Boiling point: 443.29 °C · 443.29°C (rough estimate)
Density: 1.3627 · 1.3627 (rough estimate)
refractive index: 1.612 · 1.6120 (estimate)
storage temp.: 2 · Sealed in dry,2-8°C
solubility: DMF (Slightly), DMSO (Slightly, Heated)
form: Solid
pka: 12.44 · 12.44±0.70(Predicted)
color: 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 DataBase Reference: 587 · 587-90-6(CAS DataBase Reference)
FDA UNII: 9 IDD210E75 · 9IDD210E75
EPA Substance Registry System: Urea, N,N'-bis(4-nitrophenyl)- (587-90-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 2921490090 · 2921490090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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.