[2-methoxy-6-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 296967
• Molecular Formular: C9H9F3O2
• Molecular Mass: 206.1617696
• Monoisotopic Mass: 206.05546419
• SMILES: COc1cccc(c1CO)C(F)(F)F
• Canonical SMILES: COc1cccc(c1CO)C(F)(F)F
• InChI: InChI=1S/C9H9F3O2/c1-14-8-4-2-3-7(6(8)5-13)9(10,11)12/h2-4,13H,5H2,1H3
• InChIKey: UJYWLAALXLVJQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methoxy-6-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [2-methoxy-6-(trifluoromethyl)phenyl]methanol
• Synonyms: 2-Methoxy-6-(trifluoromethyl)benzyl alcohol, JRD; 2-甲氧基-6-(三氟甲基)苄醇, JRD

Database IDs

• MDL Number: MFCD09832325
• PubChem SID: 180682498
• PubChem CID: 46737595

CALCULATED PROPERTIES

• Acid pKa: 14.426745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9260733
• LogD (pH = 7.4): 1.9260732
• Log P: 1.9260733
• Molar Refractivity: 45.3108 cm^3
• Polarizability: 16.554224 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%