Basic information
- CAS
383382-83-0- Standard SMILES
CCCC(=O)Oc1ccc(C(=O)c2ccccc2)c([N+](=O)[O-])c1OC(=O)CCC- InChIKey
NHLVCFHQFCMAJR-UHFFFAOYSA-N- Molecular formula
- C21H21NO7
- Average molar mass
- 399.4 g/mol
- Monoisotopic mass
- 399.13180201
Names & identifiers
- Preferred name
- Butyric acid 4-benzoyl-2-butyryloxy-3-nitro-phenyl ester
- IUPAC
- (4-benzoyl-2-butanoyloxy-3-nitrophenyl) butanoate
- English name
- Butyric acid 4-benzoyl-2-butyryloxy-3-nitro-phenylester
- Molecular formula
- C21H21NO7
- Molecular weight
- 399.39
Names & synonyms
383382-83-0BUTYRIC ACID 4-BENZOYL-2-BUTYRYLOXY-3-NITRO-PHENYL ESTERSCHEMBL6572279DTXSID50436259DB-2645934-Benzoyl-3-nitro-1,2-phenylene dibutanoateButyric acid 4-benzoyl-2-butyryloxy-3-nitro-phenylesterButanoic acid, 4-benzoyl-3-nitro-1,2-phenylene ester (9CI)
Database identifiers
- CAS
383382-83-0- PubChem CID
- 10157743
- DTXSID
DTXSID50436259
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 594
Physicochemical properties
- Boiling point
- 570.5 · 570.5±50.0 °C(Predicted)
- Density
- 1.245 · 1.245±0.06 g/cm3(Predicted)
Chemistry & industry
Suppliers1 total
MOLEKULA[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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