{[(2E,4E)-hepta-2,4-dien-1-yl](phenyl)phosphoroso}benzene

• ChemBase ID: 169858
• Molecular Formular: C19H21OP
• Molecular Mass: 296.343201
• Monoisotopic Mass: 296.13300192
• SMILES: P(=O)(C/C=C/C=C/CC)(c1ccccc1)c1ccccc1
• Canonical SMILES: CC/C=C/C=C/CP(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H21OP/c1-2-3-4-5-12-17-21(20,18-13-8-6-9-14-18)19-15-10-7-11-16-19/h3-16H,2,17H2,1H3/b4-3+,12-5+
• InChIKey: VZPNYAAYIKMMRT-ZDHPXMGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2E,4E)-hepta-2,4-dien-1-yl](phenyl)phosphoroso}benzene
• IUPAC Traditional name: [(2E,4E)-hepta-2,4-dien-1-yl(phenyl)phosphoroso]benzene
• Synonyms: (E,E)-2,4-Heptadienyldiphenylphosphine Oxide

Database IDs

• CAS Number: 91575-92-7
• PubChem SID: 162263990
• PubChem CID: 6284934

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1644
• LogD (pH = 7.4): 5.1644
• Log P: 5.1644
• Molar Refractivity: 93.0996 cm^3
• Polarizability: 35.815845 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 101-103°C

REFERENCES

• J. Chem. Comm., 349 (1984)