Basic information
- CAS
119979-38-3- Standard SMILES
CCCC(=O)OCc1ccccc1[N+](=O)[O-]- InChIKey
ATOYSNPMELKUBW-UHFFFAOYSA-N- Molecular formula
- C11H13NO4
- Average molar mass
- 223.22 g/mol
- Monoisotopic mass
- 223.0844579
Names & identifiers
- Preferred name
- o-Nitrobenzyl butyrate
- IUPAC
- (2-nitrophenyl)methyl butanoate
Names & synonyms
o-Nitrobenzyl butyrate119979-38-3DZ3ZRQ76DL(2-Nitrophenyl)methylbutanoate(2-nitrophenyl)methyl butanoateCCRIS 7957UNII-DZ3ZRQ76DL2-NITROBENZYL BUTANOATESCHEMBL7458236DTXSID20152631Butanoic acid, (2-nitrophenyl)methyl ester
Database identifiers
- CAS
119979-38-3- PubChem CID
- 154207
- DTXSID
DTXSID20152631- UNII
- DZ3ZRQ76DL
- Nikkaji
- J1.008.675B
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
- 249
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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