Basic information
- CAS
73972-76-6- Standard SMILES
CCCCOP(=O)(OCCCC)OC(C#N)CCC- InChIKey
KWULWOZTURJEDW-UHFFFAOYSA-N- Molecular formula
- C13H26NO4P
- Average molar mass
- 291.32 g/mol
- Monoisotopic mass
- 291.15994531
Names & identifiers
- Preferred name
- Phosphoric acid, 1-cyanobutyl dibutyl ester
- IUPAC
- dibutyl 1-cyanobutyl phosphate
- English name
- (1-Cyanobutyl)dibutyl=phosphate
- Molecular formula
- C13H26NO4P
- Molecular weight
- 291.32
Names & synonyms
Phosphoric acid, 1-cyanobutyl dibutyl esterRefChem:1095343Dibutyl 1-cyanobutyl phosphate73972-76-6Phosphoric acid, dibutyl 1-cyanobutyl esterNSC 191948SCHEMBL3509827NSC191948NSC-191948(1-Cyanobutyl)dibutyl=phosphate
Database identifiers
- CAS
73972-76-6- PubChem CID
- 99726
- Nikkaji
- J92.202A
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 68.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 12
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 299
Physicochemical properties
- Boiling point
- 370.595 · 370.595±25.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.04 · 1.040±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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