Basic information
- CAS
92905-97-0- Standard SMILES
Cc1cccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1- InChIKey
PENUYFIKYBEYBN-UHFFFAOYSA-N- Molecular formula
- C14H10N2O6
- Average molar mass
- 302.24 g/mol
- Monoisotopic mass
- 302.05388604
Names & identifiers
- Preferred name
- 3-Methylphenyl 3,5-dinitrobenzoate
- IUPAC
- (3-methylphenyl) 3,5-dinitrobenzoate
- English name
- Benzoic acid, 3,5-dinitro-, 3-Methylphenyl ester
- Molecular formula
- C14H10N2O6
- Molecular weight
- 302.24
Names & synonyms
3-methylphenyl 3,5-dinitrobenzoate92905-97-0DTXSID30293084RefChem:281190DTXCID40244224CHEMBL3238207(3-methylphenyl) 3,5-dinitrobenzoateNSC87151SCHEMBL13400268BDBM50004425NSC-87151Benzoic acid, 3,5-dinitro-, 3-Methylphenyl ester
Database identifiers
- CAS
92905-97-0- PubChem CID
- 258337
- DTXSID
DTXSID30293084- ChEMBL
CHEMBL3238207
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 422
Physicochemical properties
- Boiling point
- 448.3 · 448.3±40.0 °C(Predicted)
- Density
- 1.42 · 1.420±0.06 g/cm3(Predicted)
Chemistry & industry
Suppliers1 total
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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