Benzene, 1-methoxy-3,5-dinitro-

HCID 79231

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Basic information

CAS: 5327-44-6
Standard SMILES: COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: OTMLGCBMOMNGCV-UHFFFAOYSA-N
Molecular formula: C7H6N2O5
Average molar mass: 198.13 g/mol
Monoisotopic mass: 198.02767129

Names & identifiers

Preferred name: Benzene, 1-methoxy-3,5-dinitro-
IUPAC: 1-methoxy-3,5-dinitrobenzene
English name: 3,5-DINITROANISOLE
Molecular formula: C7H6N2O5
Molecular weight: 198.13

Names & synonyms

5327-44-6Anisole, 3,5-dinitro-Benzene, 1-methoxy-3,5-dinitro-AI3-19029NSC 3331DTXSID1063778RefChem:562507DTXCID70413843,5-Dinitroanisole1-Methoxy-3,5-dinitrobenzeneMFCD001276933,5-dinitrophenyl methyl ether

Show more names

3,5-dinitro-anisol1,3-Dinitro-5-methoxybenzene3,5-Dinitrophenylmethylether1-methoxy-3,5-dinitro-benzen

1-methoxy-3,5-dinitro-benzeneNSC-3331Benzene,1-methoxy-3,5-dinitro-NSC33313.5-DinitroanisoleAnisole,5-dinitro-3LFZ5SGR6CSCHEMBL309863

Database identifiers

CAS: 5327-44-6
PubChem CID: 79231
DTXSID: DTXSID1063778
UNII: 3LFZ5SGR6C
Nikkaji: J421.757H

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 101 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 211

Physicochemical properties

Melting point: 105.3 °C · 105.3°C
Boiling point: 335.43 °C · 335.43°C (rough estimate)
Density: 1.558 · 1.5580
refractive index: 1.546 · 1.5460 (estimate)
EWG's Food Scores: 1 · 1
FDA UNII: 3 LFZ5SGR6C · 3LFZ5SGR6C
EPA Substance Registry System: 1 · Benzene, 1-methoxy-3,5-dinitro- (5327-44-6)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P362-P302+P352-P305+P351+P338
TSCA: TSCA listed