2-[2-fluoro-4-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase ID: 296654
• Molecular Formular: C9H8F4O
• Molecular Mass: 208.1528328
• Monoisotopic Mass: 208.05112776
• SMILES: Fc1c(ccc(c1)C(F)(F)F)CCO
• Canonical SMILES: OCCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C9H8F4O/c10-8-5-7(9(11,12)13)2-1-6(8)3-4-14/h1-2,5,14H,3-4H2
• InChIKey: ZZPFABXJRPFKOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-fluoro-4-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: 2-[2-fluoro-4-(trifluoromethyl)phenyl]ethanol
• Synonyms: 2-Fluoro-4-(trifluoromethyl)phenethyl alcohol; 2-[2-Fluoro-4-(trifluoromethyl)phenyl]ethanol; 2-[2-氟-4-(三氟甲基)苯基]乙醇, JRD

Database IDs

• MDL Number: MFCD06660357
• PubChem SID: 180682185
• PubChem CID: 17999362

CALCULATED PROPERTIES

• Acid pKa: 15.739635
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5151076
• LogD (pH = 7.4): 2.5151076
• Log P: 2.5151076
• Molar Refractivity: 43.819 cm^3
• Polarizability: 15.613064 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4520

Safety Information

• TSCA Listed: 否

Product Information

• Purity: tech. 90%