phenyl[3-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 9279
• Molecular Formular: C14H11F3O
• Molecular Mass: 252.2317496
• Monoisotopic Mass: 252.07619963
• SMILES: c1cccc(c1)C(c1cc(ccc1)C(F)(F)F)O
• Canonical SMILES: OC(c1cccc(c1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C14H11F3O/c15-14(16,17)12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9,13,18H
• InChIKey: KRMIEGLFYDWJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl[3-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: phenyl[3-(trifluoromethyl)phenyl]methanol
• Synonyms: 3-(Trifluoromethyl)benzhydrol; 3-(Trifluoromethyl)benzhydrol 97%; 3-(Trifluoromethyl)benzhydrol; 3-(Trifluoromethyl)Benzohydrol; Phenyl 3-trifluoromethylphenyl carbinol; 3-(Trifluoromethyl)diphenylmethanol; m-TRIFLUOROMETHYLBENZHYDROL; 3-(三氟甲基)二苯基甲醇

Database IDs

• CAS Number: 728-80-3
• EC Number: 000-000-0
• MDL Number: MFCD00014397
• Beilstein Number: 2418462
• PubChem SID: 160972586; 24878362
• PubChem CID: 2777404

CALCULATED PROPERTIES

• Acid pKa: 13.669317
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8679848
• LogD (pH = 7.4): 3.8679845
• Log P: 3.8679848
• Molar Refractivity: 63.1304 cm^3
• Polarizability: 23.37267 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64°C; 62-66 °C(lit.); 63°C; 63-64°C
• Boiling Point: 125-127°C/0.5mm; 125-127°C/0.5mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CF3C6H4CH(OH)C6H5

DETAILS

MP Biomedicals - 05218041

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 538817

Packaging
1, 5 g in glass bottle