2-[bis(4-methylphenyl)phosphanyl]benzaldehyde

• ChemBase ID: 143191
• Molecular Formular: C21H19OP
• Molecular Mass: 318.348721
• Monoisotopic Mass: 318.11735186
• SMILES: Cc1ccc(cc1)P(c1ccc(cc1)C)c1ccccc1C=O
• Canonical SMILES: O=Cc1ccccc1P(c1ccc(cc1)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H19OP/c1-16-7-11-19(12-8-16)23(20-13-9-17(2)10-14-20)21-6-4-3-5-18(21)15-22/h3-15H,1-2H3
• InChIKey: IDDRQJVTYBKJLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(4-methylphenyl)phosphanyl]benzaldehyde
• IUPAC Traditional name: 2-[bis(4-methylphenyl)phosphanyl]benzaldehyde
• Synonyms: 2-[Bis(4-methylphenyl)phosphino]benzaldehyde; 2-(Di-p-tolylphosphino)benzaldehyde; 2-(二对甲苯基膦)苯甲醛

Database IDs

• CAS Number: 1202865-03-9
• MDL Number: MFCD15143661
• PubChem SID: 162237412
• PubChem CID: 71310894

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7165
• LogD (pH = 7.4): 5.7165
• Log P: 5.7165
• Molar Refractivity: 98.2893 cm^3
• Polarizability: 37.70811 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 105-111 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C21H19OP

DETAILS

Sigma Aldrich - 716626

Packaging
500 mg in glass bottle