3,3-diphenylpropan-1-ol

• ChemBase ID: 10712
• Molecular Formular: C15H16O
• Molecular Mass: 212.28694
• Monoisotopic Mass: 212.12011513
• SMILES: C(CCO)(c1ccccc1)c1ccccc1
• Canonical SMILES: OCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H16O/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
• InChIKey: IDCXQMVSIIJUEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-diphenylpropan-1-ol
• IUPAC Traditional name: 3,3-diphenylpropan-1-ol
• Synonyms: 3,3-Diphenylpropanol; 3,3-Diphenyl-1-propanol; 3,3-二苯基-1-丙醇

Database IDs

• CAS Number: 20017-67-8
• EC Number: 243-466-2
• MDL Number: MFCD00002930
• PubChem SID: 24851360; 160974019
• PubChem CID: 29908

CALCULATED PROPERTIES

• Acid pKa: 15.942662
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3599489
• LogD (pH = 7.4): 3.3599489
• Log P: 3.3599489
• Molar Refractivity: 66.8735 cm^3
• Polarizability: 26.04698 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 185 °C/10 mmHg(lit.); 185°C/ 10mm
• Flash Point: >113 °C; >235.4 °F
• Density: 1.067 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.584(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: (C6H5)2CHCH2CH2OH

DETAILS

Sigma Aldrich - 188972

Packaging
10 g in glass bottle