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

• ChemBase ID: 296874
• Molecular Formular: C8H7F3O
• Molecular Mass: 176.1357896
• Monoisotopic Mass: 176.0448995
• SMILES: c1cc(c(c(c1CCO)F)F)F
• Canonical SMILES: OCCc1ccc(c(c1F)F)F
• InChI: InChI=1S/C8H7F3O/c9-6-2-1-5(3-4-12)7(10)8(6)11/h1-2,12H,3-4H2
• InChIKey: FGAGTEBPVAQGBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,4-trifluorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(2,3,4-trifluorophenyl)ethanol
• Synonyms: 2,3,4-Trifluorophenethyl alcohol; 2-(2,3,4-Trifluorophenyl)ethanol; 2,3,4-TRIFLUOROBENZENEETHANOL; 2-(2,3,4-三氟苯基)乙醇

Database IDs

• CAS Number: 886761-76-8
• MDL Number: MFCD04972479
• PubChem SID: 180682405
• PubChem CID: 17750837

CALCULATED PROPERTIES

• Acid pKa: 15.721633
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9226631
• LogD (pH = 7.4): 1.9226631
• Log P: 1.9226631
• Molar Refractivity: 38.2781 cm^3
• Polarizability: 13.843443 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4740

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%; tech. 90%