1-(2-fluoro-5-hydroxyphenyl)ethan-1-one

• ChemBase ID: 294626
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: CC(=O)c1cc(O)ccc1F
• Canonical SMILES: Oc1ccc(c(c1)C(=O)C)F
• InChI: InChI=1S/C8H7FO2/c1-5(10)7-4-6(11)2-3-8(7)9/h2-4,11H,1H3
• InChIKey: IYTWDJSAUFFBRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-5-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-fluoro-5-hydroxyphenyl)ethanone
• Synonyms: 1-(2-Fluoro-5-hydroxyphenyl)ethanone

Database IDs

• CAS Number: 145300-04-5
• MDL Number: MFCD09038472
• PubChem SID: 180680157
• PubChem CID: 14972989

CALCULATED PROPERTIES

• Acid pKa: 8.726207
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3697736
• LogD (pH = 7.4): 1.3501353
• Log P: 1.3700299
• Molar Refractivity: 38.6581 cm^3
• Polarizability: 14.3891735 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%