1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 252253
• Molecular Formular: C9H8ClF3O2
• Molecular Mass: 240.6068296
• Monoisotopic Mass: 240.01649184
• SMILES: c1(C(C(F)(F)F)O)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(C(F)(F)F)O)Cl
• InChI: InChI=1S/C9H8ClF3O2/c1-15-7-3-2-5(10)4-6(7)8(14)9(11,12)13/h2-4,8,14H,1H3
• InChIKey: HIXYZNAEMJPIPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethanol
• Synonyms: 1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethanol

Database IDs

• MDL Number: MFCD08444243
• PubChem SID: 164308163
• PubChem CID: 16227134

CALCULATED PROPERTIES

• Acid pKa: 10.439812
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6671278
• LogD (pH = 7.4): 2.666737
• Log P: 2.6671329
• Molar Refractivity: 49.2622 cm^3
• Polarizability: 18.561104 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.944

Product Information

• Purity: 95%