CAS 42087-82-1 Methyl 2,6-dinitrobenzoate (HCID 333850)

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Basic information

CAS: 42087-82-1
Standard SMILES: COC(=O)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIKey: YZRFTJSIVVNRMI-UHFFFAOYSA-N
Molecular formula: C8H6N2O6
Average molar mass: 226.14 g/mol
Monoisotopic mass: 226.02258591

Names & identifiers

Preferred name: Methyl 2,6-dinitrobenzoate
IUPAC: methyl 2,6-dinitrobenzoate
English name: Methyl 2,6-Dinitrobenzoate
Molecular formula: C8H6N2O6
Molecular weight: 226.14

Names & synonyms

methyl 2,6-dinitrobenzoate42087-82-1MFCD186517122,6-dinitroBenzoic acid methyl esterNSC337976SCHEMBL11398188DTXSID70318881YZRFTJSIVVNRMI-UHFFFAOYSA-NAC6113AKOS022183107NSC-337976AC-23459

Show more names

Benzoic acid, 2,6-dinitro-, methyl ester

CS-11268SY013039DB-070255CS-0452339methyl 2,6-dinitrobenzoate, 42087-82-1, NSC337976, AC1L7E5G, NSC-337976

Database identifiers

CAS: 42087-82-1
PubChem CID: 333850
DTXSID: DTXSID70318881
Nikkaji: J379.531D

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 118 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 285

Physicochemical properties

Melting point: 151 · 151-151.5 °C(Solv: ethanol (64-17-5); water (7732-18-5))
Boiling point: 323 · 323.0±22.0 °C(Predicted)
Density: 1.497 · 1.497±0.06 g/cm3(Predicted)
HS Code: 2916399090 · 2916399090