1-(3-chloro-2-fluorophenyl)-2-methoxyethan-1-one

• ChemBase ID: 249041
• Molecular Formular: C9H8ClFO2
• Molecular Mass: 202.6100232
• Monoisotopic Mass: 202.0196854
• SMILES: c1(c(c(Cl)ccc1)F)C(=O)COC
• Canonical SMILES: COCC(=O)c1cccc(c1F)Cl
• InChI: InChI=1S/C9H8ClFO2/c1-13-5-8(12)6-3-2-4-7(10)9(6)11/h2-4H,5H2,1H3
• InChIKey: DOMZZFNOVODRSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-2-fluorophenyl)-2-methoxyethan-1-one
• IUPAC Traditional name: 1-(3-chloro-2-fluorophenyl)-2-methoxyethanone
• Synonyms: 1-(3-chloro-2-fluorophenyl)-2-methoxyethan-1-one

Database IDs

• MDL Number: MFCD21953690
• PubChem SID: 164304951
• PubChem CID: 71683282

CALCULATED PROPERTIES

• Acid pKa: 16.508312
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1035185
• LogD (pH = 7.4): 2.1035185
• Log P: 2.1035185
• Molar Refractivity: 47.9354 cm^3
• Polarizability: 18.266104 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.749

Product Information

• Purity: 95%