N-Nitroaniline

HCID 61191
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Basic information

CAS
645-55-6
Standard SMILES
O=[N+]([O-])Nc1ccccc1
InChIKey
VBEGHXKAFSLLGE-UHFFFAOYSA-N
Molecular formula
C6H6N2O2
Average molar mass
138.12 g/mol
Monoisotopic mass
138.04292744

Names & identifiers

Preferred name
N-Nitroaniline
IUPAC
N-phenylnitramide
English name
N-nitroaniline
Molecular formula
C6H6N2O2
Molecular weight
138.12

Names & synonyms

N-Nitroaniline645-55-6DTXSID80214749RefChem:1091967DTXCID60137240NITROANILIDEN-phenylnitramideN-Nitroaniline [Forbidden]oxyazoxybenzeneBENZENAMINE, N-NITRO-Nitro aniline3-nitroaminobenzene
Show more names
nitranilidePhenylnitroamineN-Nitrobenzenamine
Aniline, N-nitro-SCHEMBL6001CHEMBL96807SCHEMBL981902SCHEMBL3397323SCHEMBL3399232SCHEMBL9378064SCHEMBL11195129

Database identifiers

CAS
645-55-6
PubChem CID
61191
DTXSID
DTXSID80214749
ChEMBL
CHEMBL96807
Nikkaji
J60.435F

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
57.9 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
10

Physicochemical properties

Melting point
47.3 °C · 47.3°C
Boiling point
273.51 °C · 273.51°C (rough estimate)
Density
0.9013 · 0.9013 (estimate)
refractive index
1.6347 · 1.6347 (estimate)

Safety & regulation

Hazard information

DOT Hazard Classification · 2 items

N-Nitroaniline

Forbidden explosives/materials (49 eCFR § 173.54/§ 173.21)

Related reactions

27 records
New reaction record

Compound notes

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