1-[5-chloro-2-(difluoromethoxy)phenyl]ethan-1-ol

• ChemBase ID: 286478
• Molecular Formular: C9H9ClF2O2
• Molecular Mass: 222.6163664
• Monoisotopic Mass: 222.02591365
• SMILES: c1(c(OC(F)F)ccc(c1)Cl)C(O)C
• Canonical SMILES: FC(Oc1ccc(cc1C(O)C)Cl)F
• InChI: InChI=1S/C9H9ClF2O2/c1-5(13)7-4-6(10)2-3-8(7)14-9(11)12/h2-5,9,13H,1H3
• InChIKey: COYIWNMSVIWRGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-chloro-2-(difluoromethoxy)phenyl]ethan-1-ol
• IUPAC Traditional name: 1-[5-chloro-2-(difluoromethoxy)phenyl]ethanol
• Synonyms: 1-[5-chloro-2-(difluoromethoxy)phenyl]ethan-1-ol

Database IDs

• MDL Number: MFCD16666346
• PubChem SID: 180672009
• PubChem CID: 62072382

CALCULATED PROPERTIES

• Acid pKa: 14.409672
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9956028
• LogD (pH = 7.4): 2.9956026
• Log P: 2.9956028
• Molar Refractivity: 48.5696 cm^3
• Polarizability: 18.650318 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.631

Product Information

• Purity: 95%