Phenyl 3,5-dinitrobenzoate
Basic information
- CAS
1523-20-2- Standard SMILES
O=C(Oc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1- InChIKey
CMBSDXYRJXGTDO-UHFFFAOYSA-N- Molecular formula
- C13H8N2O6
- Average molar mass
- 288.21 g/mol
- Monoisotopic mass
- 288.03823598
Names & identifiers
- Preferred name
- Phenyl 3,5-dinitrobenzoate
- IUPAC
- phenyl 3,5-dinitrobenzoate
- English name
- Benzoic acid, 3,5-dinitro-, phenyl ester
- Molecular formula
- C13H8N2O6
- Molecular weight
- 288.21
Names & synonyms
phenyl 3,5-dinitrobenzoate1523-20-2Benzoic acid, 3,5-dinitro-, phenyl esterCHEMBL3238208SCHEMBL27935077DTXSID10429228BDBM50004431
Database identifiers
- CAS
1523-20-2- PubChem CID
- 8765451
- DTXSID
DTXSID10429228- ChEMBL
CHEMBL3238208- Nikkaji
- J1.775.693A
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 388
Physicochemical properties
- Melting point
- 145.5 · 145.5-146 °C
- Boiling point
- 455.2 · 455.2±35.0 °C(Predicted)
- Density
- 1.466 · 1.466±0.06 g/cm3(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…