1-[3-(chloromethyl)-5-fluoro-2-hydroxyphenyl]ethan-1-one

• ChemBase ID: 230839
• Molecular Formular: C9H8ClFO2
• Molecular Mass: 202.6100232
• Monoisotopic Mass: 202.0196854
• SMILES: c1(c(c(cc(c1)F)CCl)O)C(=O)C
• Canonical SMILES: ClCc1cc(F)cc(c1O)C(=O)C
• InChI: InChI=1S/C9H8ClFO2/c1-5(12)8-3-7(11)2-6(4-10)9(8)13/h2-3,13H,4H2,1H3
• InChIKey: AZSSDSLYWMMKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(chloromethyl)-5-fluoro-2-hydroxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(chloromethyl)-5-fluoro-2-hydroxyphenyl]ethanone
• Synonyms: 1-(3-Chloromethyl-5-fluoro-2-hydroxy-phenyl)-ethanone

Database IDs

• MDL Number: MFCD03965268
• PubChem SID: 164286749
• PubChem CID: 2386031

CALCULATED PROPERTIES

• Acid pKa: 9.57175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6072354
• LogD (pH = 7.4): 2.6043794
• Log P: 2.6072721
• Molar Refractivity: 48.525 cm^3
• Polarizability: 18.113213 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.696

Product Information

• Purity: 95%