[3-chloro-4-(trifluoromethoxy)phenyl]methanol

• ChemBase ID: 93111
• Molecular Formular: C8H6ClF3O2
• Molecular Mass: 226.5802496
• Monoisotopic Mass: 226.00084177
• SMILES: Clc1c(ccc(c1)CO)OC(F)(F)F
• Canonical SMILES: OCc1ccc(c(c1)Cl)OC(F)(F)F
• InChI: InChI=1S/C8H6ClF3O2/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3,13H,4H2
• InChIKey: KPYSDIQXFHKDPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(trifluoromethoxy)phenyl]methanol
• IUPAC Traditional name: [3-chloro-4-(trifluoromethoxy)phenyl]methanol
• Synonyms: 3-Chloro-4-(trifluoromethoxy)benzyl alcohol; 3-Chloro-4-(trifluoroMethoxy)benzylalcohol

Database IDs

• CAS Number: 56456-48-5
• MDL Number: MFCD01631559
• PubChem SID: 162079796
• PubChem CID: 2773848

CALCULATED PROPERTIES

• Acid pKa: 14.883578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2410524
• LogD (pH = 7.4): 3.2410524
• Log P: 3.2410524
• Molar Refractivity: 40.749 cm^3
• Polarizability: 16.811962 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%