1,1-diphenylprop-2-yn-1-ol

• ChemBase ID: 122879
• Molecular Formular: C15H12O
• Molecular Mass: 208.25518
• Monoisotopic Mass: 208.088815
• SMILES: C(C#C)(c1ccccc1)(c1ccccc1)O
• Canonical SMILES: C#CC(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C15H12O/c1-2-15(16,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h1,3-12,16H
• InChIKey: SMCLTAARQYTXLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diphenylprop-2-yn-1-ol
• IUPAC Traditional name: 1,1-diphenylprop-2-yn-1-ol
• Synonyms: 1,1-Diphenyl-2-propyn-1-ol; 1,1-diphenylprop-2-yn-1-ol; Diphenyl ethynyl carbinol; 1,1-二苯基-2-丙炔-1-醇; 1,1-二苯基-2-丙炔醇

Database IDs

• CAS Number: 3923-52-2
• MDL Number: MFCD00041570
• Beilstein Number: 514549
• PubChem SID: 24871373; 162217232; 24867069
• PubChem CID: 92976

CALCULATED PROPERTIES

• Acid pKa: 11.906894
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0032682
• LogD (pH = 7.4): 3.003255
• Log P: 3.0032685
• Molar Refractivity: 64.8275 cm^3
• Polarizability: 25.00493 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-48°C; 47-49 °C(lit.); 47-51 °C
• Boiling Point: 179-180°C/18mm; 183 °C/20 mmHg(lit.)
• Flash Point: 113 °C; 113°C(235°F); 235.4 °F

Safety Information

• RTECS: DA4796050
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Linear Formula: HC≡CC(C6H5)2OH

DETAILS

Sigma Aldrich - 477443

Packaging
5, 25 g in glass bottle