p-Nitrobenzyl butyrate
Basic information
- CAS
35300-54-0- Standard SMILES
CCCC(=O)OCc1ccc([N+](=O)[O-])cc1- InChIKey
BHLGNSYVXYRYCK-UHFFFAOYSA-N- Molecular formula
- C11H13NO4
- Average molar mass
- 223.22 g/mol
- Monoisotopic mass
- 223.0844579
Names & identifiers
- Preferred name
- p-Nitrobenzyl butyrate
- IUPAC
- (4-nitrophenyl)methyl butanoate
Names & synonyms
p-Nitrobenzyl butyrate(4-Nitrophenyl)methyl butanoate35300-54-0Butyric acid, p-nitrobenzyl esterCCRIS 7963Benzenemethanol, 4-nitro-, butanoateButanoic acid, (4-nitrophenyl)methyl esterCHEMBL4526301SCHEMBL11043580SCHEMBL11117077SCHEMBL11390522SCHEMBL15154021
Show more names
SCHEMBL28374567DTXSID40956734AKOS017009976
Database identifiers
- CAS
35300-54-0- PubChem CID
- 147605
- DTXSID
DTXSID40956734- ChEMBL
CHEMBL4526301- Nikkaji
- J691.352K
Properties
Computed structural properties
- XLogP
- 2.6
- 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
- 241
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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