Basic information
- CAS
119613-13-7- Standard SMILES
CCCC(=O)OCc1cccc([N+](=O)[O-])c1- InChIKey
HEZSMLGZPUJFQL-UHFFFAOYSA-N- Molecular formula
- C11H13NO4
- Average molar mass
- 223.22 g/mol
- Monoisotopic mass
- 223.0844579
Names & identifiers
- Preferred name
- m-Nitrobenzyl butyrate
- IUPAC
- (3-nitrophenyl)methyl butanoate
- English name
- (3-nitrophenyl)methyl butanoate
- Molecular formula
- C11H13NO4
- Molecular weight
- 0
Names & synonyms
m-Nitrobenzyl butyrate(3-nitrophenyl)methyl butanoate119613-13-7CCRIS 79593-Nitrobenzenemethanol propionate3-Nitrobenzyl butyrate86R4YZ3GE3DTXSID30152526Butanoic acid, (3-nitrophenyl)methyl ester
Database identifiers
- CAS
119613-13-7- PubChem CID
- 147351
- DTXSID
DTXSID30152526- UNII
- 86R4YZ3GE3
Properties
Computed structural properties
- XLogP
- 2.8
- 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
Physicochemical properties
- FDA UNII
- 86 R4YZ3GE3 · 86R4YZ3GE3
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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