4-Nitro-m-phenylenediamine

C₆H₇N₃O₂CAS 5131-58-8153.14 g/mol

Open in Covalent MOL file

Nitro Primary amine

Properties

Molecular formula: C₆H₇N₃O₂
Molar mass: 153.14 g/mol
Exact mass: 153.0538 Da
Melting point: 161 °C
Water solubility: < 1 g/L (20.5 °C)
logP: 0.76Crippen estimate
Polar surface area: 95.2 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed13% of notifiers
H315 Causes skin irritation15.2% of notifiers
H319 Causes serious eye irritation10.9% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled84.8% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P501

Identifiers

CAS number

5131-58-8

SMILES

Nc1ccc([N+](=O)[O-])c(N)c1

InChIKey

DPIZKMGPXNXSGL-UHFFFAOYSA-N

InChI

InChI=1S/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names

1,3-Benzenediamine, 4-nitro-
m-Phenylenediamine, 4-nitro-
4-Nitro-1,3-benzenediamine
C.I. 76030
1,3-Diamino-4-nitrobenzene
2,4-Diaminonitrobenzene
4-Nitro-1,3-diaminobenzene
NSC 9575

Work with 4-Nitro-m-phenylenediamine

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

4-Nitro-m-phenylenediamine sulfate200295-57-4Salt

Similar compounds

2-Nitro-4-phenylenediamine5307-14-273 % similar 3,4-Dinitroaniline610-41-372 % similar 5-Chloro-2-nitroaniline1635-61-664 % similar 5-Fluoro-2-nitrobenzenamine2369-11-164 % similar 3-Fluoro-4-nitrobenzenamine2369-13-364 % similar 5-Methyl-2-nitroaniline578-46-164 % similar 3-Methyl-4-nitroaniline611-05-264 % similar 3-Chloro-4-nitroaniline825-41-264 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(4-Nitrophenyl)hydrazine100-16-3 1-Hydroxy-1H-benzotriazole hydrate (1:?)123333-53-9 6-Hydrazinonicotinic acid133081-24-0 5-Aminopyrazine-2-carboxylic acid methyl ester13924-94-2 N4-Acetylcytosine14631-20-0 2-Amino-3-(methoxycarbonyl)pyrazine16298-03-6 2-Amino-3-methyl-5-nitropyridine18344-51-9 2-Amino-3-nitro-6-picoline21901-29-1

Elsewhere

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