1-(2,3-dichlorophenyl)-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 252259
• Molecular Formular: C8H5Cl2F3O
• Molecular Mass: 245.0259096
• Monoisotopic Mass: 243.9669548
• SMILES: c1(C(C(F)(F)F)O)c(c(Cl)ccc1)Cl
• Canonical SMILES: OC(C(F)(F)F)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C8H5Cl2F3O/c9-5-3-1-2-4(6(5)10)7(14)8(11,12)13/h1-3,7,14H
• InChIKey: OMBRXWOUGCBKOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dichlorophenyl)-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-(2,3-dichlorophenyl)-2,2,2-trifluoroethanol
• Synonyms: 1-(2,3-dichlorophenyl)-2,2,2-trifluoroethanol

Database IDs

• MDL Number: MFCD08444247
• PubChem SID: 164308169
• PubChem CID: 16227138

CALCULATED PROPERTIES

• Acid pKa: 10.490382
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4288442
• LogD (pH = 7.4): 3.4284966
• Log P: 3.4288487
• Molar Refractivity: 47.6038 cm^3
• Polarizability: 18.040955 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.478

Product Information

• Purity: 95%