4-Nitro-N,N-bis(4-nitrophenyl)benzenamine

C₁₈H₁₂N₄O₆CAS 20440-93-1380.32 g/mol

Open in Covalent MOL file

Nitro Tertiary amine

Properties

Molecular formula: C₁₈H₁₂N₄O₆
Molar mass: 380.32 g/mol
Exact mass: 380.0757 Da
Melting point: 349–350 °C
logP: 4.88Crippen estimate
Polar surface area: 132.7 Å²
H-bond donors / acceptors: 0 / 7
Rotatable bonds: 6

Hazards

Warning

H302 Harmful if swallowed97.5% of notifiers
H312 Harmful in contact with skin97.5% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled97.5% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

20440-93-1

SMILES

O=[N+]([O-])c1ccc(N(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1

InChIKey

LSNJBIDKQIRWRQ-UHFFFAOYSA-N

InChI

InChI=1S/C18H12N4O6/c23-20(24)16-7-1-13(2-8-16)19(14-3-9-17(10-4-14)21(25)26)15-5-11-18(12-6-15)22(27)28/h1-12H

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Names and synonyms

7 names

Benzenamine, 4-nitro-N,N-bis(4-nitrophenyl)-
Triphenylamine, 4,4′,4′′-trinitro-
Tris(p-nitrophenyl)amine
Tri(p-nitrophenyl)amine
Tris(4-nitrophenyl)amine
Tri(4-nitrophenyl)amine
4,4′,4′′-Trinitrotriphenylamine

Work with 4-Nitro-N,N-bis(4-nitrophenyl)benzenamine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Nitrotriphenylamine4316-57-884 % similar 1,4-Dinitrobenzene100-25-471 % similar N,N-Dimethyl-4-nitroaniline100-23-267 % similar 4,4'-Dinitro-1,1'-biphenyl1528-74-163 % similar 4-Nitrochlorobenzene100-00-562 % similar N,N-Diethyl-4-nitrobenzenamine2216-15-160 % similar 1-(4-Nitrophenyl)piperidine6574-15-860 % similar 1,2-Bis(4-nitrophenyl)ethane736-30-158 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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