1-(4-chloro-2-fluorophenyl)propan-1-ol

• ChemBase ID: 245560
• Molecular Formular: C9H10ClFO
• Molecular Mass: 188.6265032
• Monoisotopic Mass: 188.04042084
• SMILES: c1(c(cc(cc1)Cl)F)C(O)CC
• Canonical SMILES: CCC(c1ccc(cc1F)Cl)O
• InChI: InChI=1S/C9H10ClFO/c1-2-9(12)7-4-3-6(10)5-8(7)11/h3-5,9,12H,2H2,1H3
• InChIKey: YCJICBFLMMWAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-fluorophenyl)propan-1-ol
• IUPAC Traditional name: 1-(4-chloro-2-fluorophenyl)propan-1-ol
• Synonyms: 1-(4-chloro-2-fluorophenyl)propan-1-ol

Database IDs

• MDL Number: MFCD17165114
• PubChem SID: 164301470
• PubChem CID: 63082434

CALCULATED PROPERTIES

• Acid pKa: 14.085945
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.89174
• LogD (pH = 7.4): 2.89174
• Log P: 2.89174
• Molar Refractivity: 46.8379 cm^3
• Polarizability: 18.042282 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.798

Product Information

• Purity: 95%