(diphenylphosphoroso)(2,4,6-trimethylphenyl)methanone; 2-hydroxy-2-methyl-1-phenylpropan-1-one

• ChemBase ID: 147606
• Molecular Formular: C32H33O4P
• Molecular Mass: 512.575781
• Monoisotopic Mass: 512.21164617
• SMILES: Cc1cc(c(c(c1)C)C(=O)P(=O)(c1ccccc1)c1ccccc1)C.CC(C)(C(=O)c1ccccc1)O
• Canonical SMILES: O=C(C(O)(C)C)c1ccccc1.Cc1cc(C)c(c(c1)C)C(=O)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21O2P.C10H12O2/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;1-10(2,12)9(11)8-6-4-3-5-7-8/h4-15H,1-3H3;3-7,12H,1-2H3
• InChIKey: SEHZJEJTNRNDFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (diphenylphosphoroso)(2,4,6-trimethylphenyl)methanone; 2-hydroxy-2-methyl-1-phenylpropan-1-one
• IUPAC Traditional name: (diphenylphosphoroso)(2,4,6-trimethylphenyl)methanone; 2-hydroxy-2-methyl-1-phenylpropan-1-one
• Synonyms: Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide/2-hydroxy-2-methylpropiophenone, blend; (2,4,6-三甲基苯甲酰基)二苯基氧化膦/2-羟基-2-甲基-1-苯基-1-丙酮，共混物

Database IDs

• MDL Number: MFCD00192111
• PubChem SID: 24865323; 162241793
• PubChem CID: 16212609

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: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.12 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.475(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

DETAILS

Sigma Aldrich - 405663

Packaging
100 mL in poly bottle
25 mL in glass bottle