1,1-diphenylpropan-2-one

• ChemBase ID: 76538
• Molecular Formular: C15H14O
• Molecular Mass: 210.27106
• Monoisotopic Mass: 210.10446507
• SMILES: O=C(C(c1ccccc1)c1ccccc1)C
• Canonical SMILES: CC(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H14O/c1-12(16)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15H,1H3
• InChIKey: DBNWBEGCONIRGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diphenylpropan-2-one
• IUPAC Traditional name: 2-propanone, 1,1-diphenyl-
• Synonyms: 1,1-Diphenylpropan-2-one; 1,1-Diphenylacetone; 1,1-Diphenyl-2-propanone; 1,1-Diphenylacetone; unsym-DIPHENYLACETONE; 1,1-苯基基丙酮; 1,1-二苯丙酮; 1,1-二苯基丙酮

Database IDs

• CAS Number: 781-35-1
• EC Number: 212-307-9
• MDL Number: MFCD00008759
• Beilstein Number: 1910206
• PubChem SID: 162041442; 24893605
• PubChem CID: 69907

CALCULATED PROPERTIES

• Acid pKa: 17.190193
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.61741
• LogD (pH = 7.4): 3.61741
• Log P: 3.61741
• Molar Refractivity: 65.5862 cm^3
• Polarizability: 25.572115 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-63 °C(lit.); 59-63°C; 59-63°C

Safety Information

• RTECS: UC2010020; UC2010030
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: (C6H5)2CHCOCH3

DETAILS

MP Biomedicals - 05206354

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D204404

Packaging
25, 100 g in poly bottle