Basic information
- CAS
62522-68-3- Standard SMILES
O=C(CCl)COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1- InChIKey
AJVICMKCQIYYBC-UHFFFAOYSA-N- Molecular formula
- C10H7ClN2O7
- Average molar mass
- 302.62 g/mol
- Monoisotopic mass
- 301.9941783
Names & identifiers
- Preferred name
- Benzoic acid, 3,5-dinitro-, chloroacetylmethyl ester
- IUPAC
- (3-chloro-2-oxopropyl) 3,5-dinitrobenzoate
- English name
- 3-Chloro-2-oxopropyl=3,5-dinitrobenzoate
- Molecular formula
- C10H7ClN2O7
- Molecular weight
- 302.62
Names & synonyms
62522-68-33,5-Dinitrobenzoic acid chloroacetylmethyl esterBENZOIC ACID, 3,5-DINITRO-, CHLOROACETYLMETHYL ESTERBRN 2303473DTXSID20211570RefChem:327096DTXCID501340613-chloro-2-oxopropyl 3,5-dinitrobenzoateCHEMBL32764883-Chloro-2-oxopropyl=3,5-dinitrobenzoate2-Propanone, 1-chloro-3-[(3,5-dinitrobenzoyl)oxy]-
Database identifiers
- CAS
62522-68-3- PubChem CID
- 44083
- DTXSID
DTXSID20211570- ChEMBL
CHEMBL3276488- Nikkaji
- J83.382G
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 395
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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