[phenyl(propan-2-yl)phosphoroso]benzene

• ChemBase ID: 138001
• Molecular Formular: C15H17OP
• Molecular Mass: 244.268641
• Monoisotopic Mass: 244.10170179
• SMILES: CC(C)P(=O)(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(P(=O)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C15H17OP/c1-13(2)17(16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3
• InChIKey: CLPTUIWEBUOUCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [phenyl(propan-2-yl)phosphoroso]benzene
• IUPAC Traditional name: [isopropyl(phenyl)phosphoroso]benzene
• Synonyms: Isopropyldiphenylphosphine oxide; 异丙基联苯膦氧化物

Database IDs

• CAS Number: 2959-75-3
• EC Number: 220-989-4
• MDL Number: MFCD00013905
• PubChem SID: 162232260
• PubChem CID: 76294

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8643
• LogD (pH = 7.4): 3.8643
• Log P: 3.8643
• Molar Refractivity: 72.4834 cm^3
• Polarizability: 28.895685 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-146 °C(lit.)

Safety Information

• RTECS: SZ0199720
• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: (CH3)2CHP(C6H5)2(O)