1,1-diphenylethan-1-ol

• ChemBase ID: 150344
• Molecular Formular: C14H14O
• Molecular Mass: 198.26036
• Monoisotopic Mass: 198.10446507
• SMILES: CC(c1ccccc1)(c1ccccc1)O
• Canonical SMILES: CC(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C14H14O/c1-14(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,15H,1H3
• InChIKey: GIMDPFBLSKQRNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diphenylethan-1-ol
• IUPAC Traditional name: 1,1-diphenylethanol
• Synonyms: 1,1-diphenylethanol; α-Methylbenzhydrol; 1,1-Diphenylethanol; alpha-Methylbenzhydrol; Methyl diphenyl carbinol; α-甲基二苯基甲醇; 1,1-二苯基乙醇; 1,1-联苯基乙醇

Database IDs

• CAS Number: 599-67-7
• EC Number: 209-970-1
• MDL Number: MFCD00004450
• Beilstein Number: 1867726
• PubChem SID: 162244505; 24849205
• PubChem CID: 69031

CALCULATED PROPERTIES

• Acid pKa: 13.609989
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1319933
• LogD (pH = 7.4): 3.131993
• Log P: 3.1319933
• Molar Refractivity: 61.9959 cm^3
• Polarizability: 24.270826 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-81 °C(lit.); 78-82°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 98+%
• Linear Formula: CH3C(C6H5)2OH

DETAILS

Sigma Aldrich - 152145

Packaging
25 g in poly bottle