2-[bis(3,5-dimethylphenyl)phosphanyl]benzaldehyde

• ChemBase ID: 141666
• Molecular Formular: C23H23OP
• Molecular Mass: 346.401881
• Monoisotopic Mass: 346.14865199
• SMILES: Cc1cc(cc(c1)P(c1ccccc1C=O)c1cc(cc(c1)C)C)C
• Canonical SMILES: O=Cc1ccccc1P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C
• InChI: InChI=1S/C23H23OP/c1-16-9-17(2)12-21(11-16)25(22-13-18(3)10-19(4)14-22)23-8-6-5-7-20(23)15-24/h5-15H,1-4H3
• InChIKey: PQIAXRGPKDEYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(3,5-dimethylphenyl)phosphanyl]benzaldehyde
• IUPAC Traditional name: 2-[bis(3,5-dimethylphenyl)phosphanyl]benzaldehyde
• Synonyms: 2-[Bis(3,5-dimethylphenyl)phosphino]benzaldehyde; 2-[双(3,5-二甲苯基)膦]苯甲醛

Database IDs

• CAS Number: 669091-00-3
• MDL Number: MFCD15143662
• PubChem SID: 162235900
• PubChem CID: 71310677

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.6509
• LogD (pH = 7.4): 6.6509
• Log P: 6.6509
• Molar Refractivity: 108.3717 cm^3
• Polarizability: 41.240894 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 106-110 °C

Safety Information

• German water hazard class: 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C23H23OP

DETAILS

Sigma Aldrich - 716642

Packaging
250 mg in glass bottle
Application
Reactant for asymmetric hydrogenation1