phenyl[2-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 9274
• Molecular Formular: C14H11F3O
• Molecular Mass: 252.2317496
• Monoisotopic Mass: 252.07619963
• SMILES: c1cccc(c1)C(c1ccccc1C(F)(F)F)O
• Canonical SMILES: OC(c1ccccc1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C14H11F3O/c15-14(16,17)12-9-5-4-8-11(12)13(18)10-6-2-1-3-7-10/h1-9,13,18H
• InChIKey: RMAICPATZGPCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl[2-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: phenyl[2-(trifluoromethyl)phenyl]methanol
• Synonyms: Phenyl[2-(trifluoromethyl)phenyl]methanol; 2-(Trifluoromethyl)benzhydrol 97%; 2-(Trifluoromethyl)benzhydrol; 2-(Trifluoromethyl)benzhydrol; 2-(三氟甲基)二苯基甲醇

Database IDs

• CAS Number: 727-98-0
• MDL Number: MFCD00014396
• PubChem SID: 24878361; 160972581
• PubChem CID: 2777401

CALCULATED PROPERTIES

• Acid pKa: 13.552334
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8679848
• LogD (pH = 7.4): 3.8679843
• Log P: 3.8679848
• Molar Refractivity: 63.1304 cm^3
• Polarizability: 23.372675 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-115°C/2mm; 273-274 °C(lit.)
• Density: 1.311 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.537(lit.)

Safety Information

• Storage Warning: FLAMMABLE; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: 97%
• Linear Formula: CF3C6H4CH(OH)C6H5

DETAILS

Sigma Aldrich - 538809

Packaging
1 g in glass bottle