[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methanol

• ChemBase ID: 254495
• Molecular Formular: C9H9ClF2O3
• Molecular Mass: 238.6157664
• Monoisotopic Mass: 238.02082827
• SMILES: c1(c(cc(cc1OC)CO)Cl)OC(F)F
• Canonical SMILES: OCc1cc(Cl)c(c(c1)OC)OC(F)F
• InChI: InChI=1S/C9H9ClF2O3/c1-14-7-3-5(4-13)2-6(10)8(7)15-9(11)12/h2-3,9,13H,4H2,1H3
• InChIKey: QAZKUAVDXVJNGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methanol
• IUPAC Traditional name: [3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methanol
• Synonyms: [3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methanol

Database IDs

• MDL Number: MFCD08442639
• PubChem SID: 164310405
• PubChem CID: 16769451

CALCULATED PROPERTIES

• Acid pKa: 14.828348
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4213564
• LogD (pH = 7.4): 2.4213564
• Log P: 2.4213564
• Molar Refractivity: 50.614 cm^3
• Polarizability: 19.446472 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.763

Product Information

• Purity: 95%