Dinofenate
Basic information
- CAS
61614-62-8- Standard SMILES
CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]- InChIKey
HEJVROKEIMJTIN-UHFFFAOYSA-N- Molecular formula
- C17H14N4O11
- Average molar mass
- 450.3 g/mol
- Monoisotopic mass
- 450.06590728
Names & identifiers
- Preferred name
- Dinofenate
- IUPAC
- (2-butan-2-yl-4,6-dinitrophenyl) (2,4-dinitrophenyl) carbonate
- English name
- (2-butan-2-yl-4,6-dinitro-phenyl) (2,4-dinitrophenyl) carbonate
- Molecular formula
- C17H14N4O11
- Molecular weight
- 450.31
Names & synonyms
DinofenateDinofenate [BSI]61614-62-8Caswell No. 392ADIR 2432EPA Pesticide Chemical Code 392200M4I088X8XQB 377DIR-2432UNII-M4I088X8XQCarbonic acid, 2,4-dinitrophenyl 2-(1-methylpropyl)-4,6-dinitrophenyl ester2,4-Dinitrophenyl-2,4-dinitro-6-sec-butylphenylcarbonate
Show more names
(2-butan-2-yl-4,6-dinitro-phenyl) (2,4-dinitrophenyl) carbonate
2,4-Dinitrophenyl-2,4-dinitro-6-sec-butylphenyl carbonateB-377CARBONIC ACID, 6-sec-BUTYLBIS(2,4-DINITROPHENYL) ESTER(2-sek.Butyl-4,6-dinitrofenyl)-4,6-dinitrofenylkarbonat [Czech]Carbonic acid, 2-sec-butyl-4,6-dinitrophenyl 2,4-dinitrophenyl ester(2-sek.Butyl-4,6-dinitrofenyl)-4,6-dinitrofenylkarbonatRefChem:134462Carbonic acid, 2,4-dinitrophenyl 2-(1-methylpropyl)-4,6-dinitrophenyl ester (9CI)
Database identifiers
- CAS
61614-62-8- PubChem CID
- 43707
- DTXSID
DTXSID60866866- UNII
- M4I088X8XQ
- Nikkaji
- J18.124B
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 219 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 741
Physicochemical properties
- Melting point
- 129 · 129-131 °C
- Boiling point
- 579.8 · 579.8±50.0 °C(Predicted)
- Density
- 1.537 · 1.537±0.06 g/cm3(Predicted)
- FDA UNII
- 4 I088X8XQ · M4I088X8XQ
- EPA Substance Registry System
- Dinofenate (61614-62-8)
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Compound notes
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