2-(3,4-difluorophenyl)ethan-1-ol

• ChemBase ID: 240571
• Molecular Formular: C8H8F2O
• Molecular Mass: 158.1453264
• Monoisotopic Mass: 158.05432132
• SMILES: c1(c(ccc(c1)CCO)F)F
• Canonical SMILES: OCCc1ccc(c(c1)F)F
• InChI: InChI=1S/C8H8F2O/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5,11H,3-4H2
• InChIKey: LQIZHIYYOQHWNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(3,4-difluorophenyl)ethanol
• Synonyms: 2-(3,4-difluorophenyl)ethan-1-ol; 3,4-Difluorophenethyl alcohol; 2-(3,4-Difluorophenyl)ethanol; 2-(3,4-二氟苯基)乙醇, JRD

Database IDs

• MDL Number: MFCD00143061
• PubChem SID: 164296481
• PubChem CID: 2758313

CALCULATED PROPERTIES

• Acid pKa: 15.852248
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7799611
• LogD (pH = 7.4): 1.7799611
• Log P: 1.7799611
• Molar Refractivity: 38.0617 cm^3
• Polarizability: 13.986898 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4890
• Hydrophobicity(logP): 1.549

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 97%