phenyl[4-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 9278
• Molecular Formular: C14H11F3O
• Molecular Mass: 252.2317496
• Monoisotopic Mass: 252.07619963
• SMILES: c1cccc(c1)C(c1ccc(cc1)C(F)(F)F)O
• Canonical SMILES: OC(c1ccccc1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H11F3O/c15-14(16,17)12-8-6-11(7-9-12)13(18)10-4-2-1-3-5-10/h1-9,13,18H
• InChIKey: LIZDGCXCDJOWBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl[4-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: phenyl[4-(trifluoromethyl)phenyl]methanol
• Synonyms: Phenyl[4-(trifluoromethyl)phenyl]methanol; 4-[Hydroxy(phenyl)methyl]benzotrifluoride; Phenyl 4-(trifluoromethyl)phenyl carbinol; 4-(Trifluoromethyl)benzhydrol 97%; 4-(Trifluoromethyl)benzhydrol; 4-(Trifluoromethyl)diphenylmethanol; 4-(Trifluoromethyl)benzhydrol; 4-三氟甲基-二苯甲醇

Database IDs

• CAS Number: 395-23-3
• EC Number: 209-917-2
• MDL Number: MFCD00014399
• Beilstein Number: 2127184
• PubChem SID: 160972585
• PubChem CID: 258897

CALCULATED PROPERTIES

• Acid pKa: 13.714338
• 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: 59-61°C; 59-61°C
• Boiling Point: 122-124°C/0.4mm; 122-124°C/0.4mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%