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

• ChemBase ID: 296679
• Molecular Formular: C8H8ClFO
• Molecular Mass: 174.5999232
• Monoisotopic Mass: 174.02477078
• SMILES: CC(c1cc(ccc1F)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)C(O)C)F
• InChI: InChI=1S/C8H8ClFO/c1-5(11)7-4-6(9)2-3-8(7)10/h2-5,11H,1H3
• InChIKey: JVLFRWYYFHKPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: 1-(5-chloro-2-fluorophenyl)ethanol
• Synonyms: 1-(5-Chloro-2-fluorophenyl)ethanol; 1-(5-氯-2-氟苯基)乙醇

Database IDs

• CAS Number: 958653-04-8
• MDL Number: MFCD09907953
• PubChem SID: 180682210
• PubChem CID: 53406212

CALCULATED PROPERTIES

• Acid pKa: 14.311478
• 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: 16.211672 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%