1-(2,4-dichlorophenyl)-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 796693
• Molecular Formular: C8H5Cl2F3O
• Molecular Mass: 245.0259096
• Monoisotopic Mass: 243.9669548
• SMILES: C(C(F)(F)F)(O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(C(F)(F)F)O
• InChI: InChI=1S/C8H5Cl2F3O/c9-4-1-2-5(6(10)3-4)7(14)8(11,12)13/h1-3,7,14H
• InChIKey: PVMHQZFWMAORFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)-2,2,2-trifluoroethanol
• Synonyms: 1-(2,4-Dichlorophenyl)-2,2,2-trifluoroethanol

Database IDs

• CAS Number: 1194760-60-5

CALCULATED PROPERTIES

• Acid pKa: 10.521475
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4288447
• LogD (pH = 7.4): 3.428521
• Log P: 3.4288487
• Molar Refractivity: 47.6038 cm^3
• Polarizability: 18.016602 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%