2-ethyl-4-fluorophenol

• ChemBase ID: 96385
• Molecular Formular: C8H9FO
• Molecular Mass: 140.1548632
• Monoisotopic Mass: 140.06374313
• SMILES: Oc1c(cc(cc1)F)CC
• Canonical SMILES: CCc1cc(F)ccc1O
• InChI: InChI=1S/C8H9FO/c1-2-6-5-7(9)3-4-8(6)10/h3-5,10H,2H2,1H3
• InChIKey: JKZWRPGOAAMNQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-fluorophenol
• IUPAC Traditional name: 2-ethyl-4-fluorophenol
• Synonyms: 2-Ethyl-4-fluorophenol 97%; 2-ethyl-4-fluorophenol

Database IDs

• CAS Number: 398-71-0
• MDL Number: MFCD00067856
• PubChem SID: 162083034
• PubChem CID: 2737185

CALCULATED PROPERTIES

• Acid pKa: 9.544589
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7703335
• LogD (pH = 7.4): 2.7672875
• Log P: 2.7703724
• Molar Refractivity: 37.8975 cm^3
• Polarizability: 14.205277 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 162-164°C

Safety Information

• Storage Warning: Irritant