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

• ChemBase ID: 296790
• Molecular Formular: C8H8ClFO
• Molecular Mass: 174.5999232
• Monoisotopic Mass: 174.02477078
• SMILES: CC(c1ccc(cc1Cl)F)O
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(O)C
• InChI: InChI=1S/C8H8ClFO/c1-5(11)7-3-2-6(10)4-8(7)9/h2-5,11H,1H3
• InChIKey: UVTJHIWKGYOZFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: 1-(2-chloro-4-fluorophenyl)ethanol
• Synonyms: 1-(2-Chloro-4-fluorophenyl)ethanol; 1-(2-氯-4-氟苯)乙醇

Database IDs

• CAS Number: 112108-68-6
• MDL Number: MFCD04973765
• PubChem SID: 180682321
• PubChem CID: 14501805

CALCULATED PROPERTIES

• Acid pKa: 14.533514
• 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: 16.22452 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5210

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%