1,1,1-trifluoro-2-phenylbut-3-yn-2-ol

• ChemBase ID: 7007
• Molecular Formular: C10H7F3O
• Molecular Mass: 200.1571896
• Monoisotopic Mass: 200.0448995
• SMILES: c1cccc(c1)C(C#C)(C(F)(F)F)O
• Canonical SMILES: C#CC(C(F)(F)F)(c1ccccc1)O
• InChI: InChI=1S/C10H7F3O/c1-2-9(14,10(11,12)13)8-6-4-3-5-7-8/h1,3-7,14H
• InChIKey: WWIJKFJKIOQDKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-2-phenylbut-3-yn-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-2-phenylbut-3-yn-2-ol
• Synonyms: 2-Phenyl-1,1,1-trifluorobut-3-yn-2-ol; 1,1,1-Trifluoro-2-phenyl-3-butyn-2-ol; 1,1,1-三氟-2-苯基-3-丁炔-2-醇

Database IDs

• CAS Number: 99727-20-5
• MDL Number: MFCD00792447
• PubChem SID: 24879317; 160970314
• PubChem CID: 2734575

CALCULATED PROPERTIES

• Acid pKa: 9.126157
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3725085
• LogD (pH = 7.4): 2.364536
• Log P: 2.372611
• Molar Refractivity: 45.464 cm^3
• Polarizability: 16.538157 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 202.1 °C(lit.)
• Flash Point: 197.6 °F; 92 °C
• Density: 1.301 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.473(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 96%
• Linear Formula: HC≡CHC(C6H5)(OH)CF3

DETAILS

Sigma Aldrich - 553298

Packaging
500 mg in glass bottle