3-Methoxy-2-nitroaniline

HCID 10464700CAS 16554-47-5

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Basic information

Standard SMILES: COc1cccc(N)c1[N+](=O)[O-]
InChIKey: RITQAMSEQYWFML-UHFFFAOYSA-N
Molecular formula: C7H8N2O3
Average molar mass: 168.15 g/mol
Monoisotopic mass: 168.05349212

Names & identifiers

Preferred name: 3-Methoxy-2-nitroaniline
IUPAC: 3-methoxy-2-nitroaniline
English name: 3-Methoxy-2-nitroaniline
Molecular formula: C7H8N2O3
Molecular weight: 168.15

Names & synonyms

3-Methoxy-2-nitroaniline16554-47-5Benzenamine, 3-methoxy-2-nitro-3-METHOXY-2-NITRO-PHENYLAMINEMFCD183244172-nitro-3-methoxyanilineaminonitroanisole3-methoxy-2-nitro anilineMP-01123-methoxy-2-nitrophenylamineSCHEMBL1042273-Amino-2-nitroanisole

Show more names

3-Methoxy-2-nitro-phenylamin

3-methoxy-2-nitro-anilineDTXSID80440288AKOS015998832CS-W006723GS-3741SB34131DA-16950SY007954

Database identifiers

CAS: 16554-47-5
PubChem CID: 10464700
DTXSID: DTXSID80440288
Nikkaji: J154.687B

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 81.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 169

Physicochemical properties

Melting point: 124 · 124-124.5 °C(Solv: benzene (71-43-2); ligroine (8032-32-4))
Boiling point: 343.6 · 343.6±22.0 °C(Predicted)
Density: 1.318 · 1.318±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: -0.65 · -0.65±0.10(Predicted)
form: crystalline powder
color: Orange/red and darker crystals
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 271 · P271-P260-P280
HS Code: 2921420090 · 2921420090