1-(3-chloro-4-fluorophenyl)ethan-1-ol

• ChemBase ID: 262273
• Molecular Formular: C8H8ClFO
• Molecular Mass: 174.5999232
• Monoisotopic Mass: 174.02477078
• SMILES: c1(cc(ccc1F)C(O)C)Cl
• Canonical SMILES: CC(c1ccc(c(c1)Cl)F)O
• InChI: InChI=1S/C8H8ClFO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-5,11H,1H3
• InChIKey: RGGSPHGSOUBBIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: 1-(3-chloro-4-fluorophenyl)ethanol
• Synonyms: 1-(3-chloro-4-fluorophenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD04973766
• PubChem SID: 164318183
• PubChem CID: 24721642

CALCULATED PROPERTIES

• Acid pKa: 14.685417
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3692176
• LogD (pH = 7.4): 2.3692176
• Log P: 2.3692176
• Molar Refractivity: 42.3139 cm^3
• Polarizability: 16.241407 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.269

Product Information

• Purity: 95%