(diphenylphosphoroso)(2,4,6-trimethylphenyl)methanone

• ChemBase ID: 70543
• Molecular Formular: C22H21O2P
• Molecular Mass: 348.374701
• Monoisotopic Mass: 348.12791654
• SMILES: C(=O)(c1c(C)cc(C)cc1C)P(=O)(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)C(=O)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3
• InChIKey: VFHVQBAGLAREND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (diphenylphosphoroso)(2,4,6-trimethylphenyl)methanone
• IUPAC Traditional name: (diphenylphosphoroso)(2,4,6-trimethylphenyl)methanone
• Synonyms: (Diphenylphosphoryl)(mesityl)methanone; Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide; (2,4,6-三甲基苯甲酰基)二苯基氧化膦

Database IDs

• CAS Number: 75980-60-8
• EC Number: 278-355-8
• MDL Number: MFCD00192110
• PubChem SID: 24866046; 162036258
• PubChem CID: 166480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9571
• LogD (pH = 7.4): 5.9571
• Log P: 5.9571
• Molar Refractivity: 103.7515 cm^3
• Polarizability: 40.1349 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 88-92 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 2
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Linear Formula: (CH3)3C6H2COP(O)(C6H5)2

DETAILS

Sigma Aldrich - 415952

Packaging
10 g in glass bottle
50 g in poly bottle