[3-(difluoromethoxy)phenyl]methanol

• ChemBase ID: 98344
• Molecular Formular: C8H8F2O2
• Molecular Mass: 174.1447264
• Monoisotopic Mass: 174.04923594
• SMILES: O(c1cc(ccc1)CO)C(F)F
• Canonical SMILES: OCc1cccc(c1)OC(F)F
• InChI: InChI=1S/C8H8F2O2/c9-8(10)12-7-3-1-2-6(4-7)5-11/h1-4,8,11H,5H2
• InChIKey: BBDUCPSYPRGPGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(difluoromethoxy)phenyl]methanol
• IUPAC Traditional name: [3-(difluoromethoxy)phenyl]methanol
• Synonyms: 3-(Difluoromethoxy)benzyl alcohol; [3-(difluoromethoxy)phenyl]methanol; alpha,alpha-Difluoro-3-(hydroxymethyl)anisole, [3-(Difluoromethoxy)phenyl]methanol; 3-(Difluoromethoxy)benzyl alcohol 98%; 3-(二氟甲氧基)苯甲醇

Database IDs

• CAS Number: 125903-81-3
• MDL Number: MFCD00236227
• PubChem SID: 162084785
• PubChem CID: 2736994

CALCULATED PROPERTIES

• Acid pKa: 14.910667
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.974983
• LogD (pH = 7.4): 1.974983
• Log P: 1.974983
• Molar Refractivity: 39.346 cm^3
• Polarizability: 14.872696 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-100°C/3.3mm
• Hydrophobicity(logP): 1.469

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: 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: 95%