2-(2,4,5-trifluorophenyl)ethan-1-ol

• ChemBase ID: 297013
• Molecular Formular: C8H7F3O
• Molecular Mass: 176.1357896
• Monoisotopic Mass: 176.0448995
• SMILES: c1c(c(cc(c1F)F)F)CCO
• Canonical SMILES: OCCc1cc(F)c(cc1F)F
• InChI: InChI=1S/C8H7F3O/c9-6-4-8(11)7(10)3-5(6)1-2-12/h3-4,12H,1-2H2
• InChIKey: KHFXXIXHSGJQOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,5-trifluorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(2,4,5-trifluorophenyl)ethanol
• Synonyms: 2,4,5-Trifluorophenethyl alcohol; 2-(2,4,5-Trifluorophenyl)ethanol; 2-(2,4,5-三氟苯基)乙醇, JRD

Database IDs

• CAS Number: 883267-70-7
• MDL Number: MFCD06660356
• PubChem SID: 180682544
• PubChem CID: 17750839

CALCULATED PROPERTIES

• Acid pKa: 15.715347
• 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: 13.845718 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4732

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%