3-(2-chloro-6-fluorophenyl)propan-1-ol

• ChemBase ID: 272602
• Molecular Formular: C9H10ClFO
• Molecular Mass: 188.6265032
• Monoisotopic Mass: 188.04042084
• SMILES: c1(c(F)cccc1Cl)CCCO
• Canonical SMILES: OCCCc1c(F)cccc1Cl
• InChI: InChI=1S/C9H10ClFO/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1,4-5,12H,2-3,6H2
• InChIKey: AMHLSBIWZHOZLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-6-fluorophenyl)propan-1-ol
• IUPAC Traditional name: 3-(2-chloro-6-fluorophenyl)propan-1-ol
• Synonyms: 3-(2-chloro-6-fluorophenyl)propan-1-ol

Database IDs

• MDL Number: MFCD09028689
• PubChem SID: 164328512
• PubChem CID: 28297086

CALCULATED PROPERTIES

• Acid pKa: 15.963168
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6858726
• LogD (pH = 7.4): 2.6858726
• Log P: 2.6858726
• Molar Refractivity: 47.2511 cm^3
• Polarizability: 17.976465 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.568

Product Information

• Purity: 95%