Benzenepropanoic acid, 4-[(2,4-dinitrophenyl)azo]-, 1-methylethyl ester
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Basic information
- CAS
77573-32-1- Standard SMILES
CC(C)OC(=O)CCc1ccc(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1- InChIKey
JRNMWCQNLLKQDY-UHFFFAOYSA-N- Molecular formula
- C18H18N4O6
- Average molar mass
- 386.4 g/mol
- Monoisotopic mass
- 386.12263431
Names & identifiers
- Preferred name
- Benzenepropanoic acid, 4-[(2,4-dinitrophenyl)azo]-, 1-methylethyl ester
- IUPAC
- propan-2-yl 3-[4-[(2,4-dinitrophenyl)diazenyl]phenyl]propanoate
- English name
- 4-[(2,4-Dinitrophenyl)azo]benzenepropanoic acid isopropyl ester
- Molecular formula
- C18H18N4O6
- Molecular weight
- 386.36
Names & synonyms
JRNMWCQNLLKQDY-FMQUCBEESA-NBenzenepropanoic acid, 4-[(2,4-dinitrophenyl)azo]-, 1-methylethyl esterIsopropyl 3-(4-[(E)-(2,4-dinitrophenyl)diazenyl]phenyl)propanoate #4-[(2,4-Dinitrophenyl)azo]benzenepropanoic acid isopropyl ester
Database identifiers
- CAS
77573-32-1- PubChem CID
- 605556
- Nikkaji
- J145.641E
Properties
Computed structural propertiesFilling in
- XLogP
- 4.2
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 578
Physicochemical properties
- Boiling point
- 552.474 · 552.474±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.344 · 1.344±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Related reactions
0 records
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Compound notes
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