2-(3-chloro-5-fluorophenyl)ethan-1-ol

• ChemBase ID: 100698
• Molecular Formular: C8H8ClFO
• Molecular Mass: 174.5999232
• Monoisotopic Mass: 174.02477078
• SMILES: OCCc1cc(cc(c1)F)Cl
• Canonical SMILES: OCCc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C8H8ClFO/c9-7-3-6(1-2-11)4-8(10)5-7/h3-5,11H,1-2H2
• InChIKey: VIKUMBPQNUJMOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-5-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(3-chloro-5-fluorophenyl)ethanol
• Synonyms: 3-Chloro-5-fluorophenethyl alcohol 97%

Database IDs

• CAS Number: 289039-42-5
• MDL Number: MFCD06201155
• PubChem SID: 162086678
• PubChem CID: 2757560

CALCULATED PROPERTIES

• Acid pKa: 15.818106
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.241304
• LogD (pH = 7.4): 2.241304
• Log P: 2.241304
• Molar Refractivity: 42.6501 cm^3
• Polarizability: 16.15102 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant