Basic information
- CAS
6268-25-3- Standard SMILES
CCCCOC(=O)c1cccc([N+](=O)[O-])c1- InChIKey
ZJNPXOPNHRBFIP-UHFFFAOYSA-N- Molecular formula
- C11H13NO4
- Average molar mass
- 223.22 g/mol
- Monoisotopic mass
- 223.0844579
Names & identifiers
- Preferred name
- Butyl 3-nitrobenzoate
- IUPAC
- butyl 3-nitrobenzoate
Names & synonyms
butyl 3-nitrobenzoaten-Butyl 3-nitrobenzoate6268-25-3DTXSID90284453Benzoic acid, 3-nitro-, butyl esterRefChem:330998DTXCID10235604ZJNPXOPNHRBFIP-UHFFFAOYSA-NNSC37266SCHEMBL3389458NSC-37266AKOS009147034
Database identifiers
- CAS
6268-25-3- PubChem CID
- 235652
- DTXSID
DTXSID90284453
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 249
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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