[3-(trifluoromethoxy)phenyl]methanol

• ChemBase ID: 9156
• Molecular Formular: C8H7F3O2
• Molecular Mass: 192.1351896
• Monoisotopic Mass: 192.03981412
• SMILES: c1cc(cc(c1)CO)OC(F)(F)F
• Canonical SMILES: OCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C8H7F3O2/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-4,12H,5H2
• InChIKey: XRGSSROOYSFMMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trifluoromethoxy)phenyl]methanol
• IUPAC Traditional name: [3-(trifluoromethoxy)phenyl]methanol
• Synonyms: 3-(Trifluoromethoxy)benzyl alcohol; 3-(Trifluoromethoxy)benzyl alcohol 97%; 3-(Trifluoromethoxy)benzyl alcohol; [3-(trifluoromethoxy)phenyl]methanol; 3-(三氟甲氧基)苯甲醇

Database IDs

• CAS Number: 50823-90-0
• MDL Number: MFCD00061270
• Beilstein Number: 2094145
• PubChem SID: 160972463
• PubChem CID: 142783

CALCULATED PROPERTIES

• Acid pKa: 14.894828
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6370077
• LogD (pH = 7.4): 2.6370077
• Log P: 2.6370077
• Molar Refractivity: 35.9442 cm^3
• Polarizability: 14.78681 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97-98°C/11mm; 97-98°C/11mm
• Refractive Index: 1.448; 1.4480
• Hydrophobicity(logP): 2.132

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 97%; 98+%