1-(2-chloro-4-fluorophenyl)-2,2-dimethylpropan-1-one

• ChemBase ID: 242776
• Molecular Formular: C11H12ClFO
• Molecular Mass: 214.6637832
• Monoisotopic Mass: 214.0560709
• SMILES: c1(C(=O)C(C)(C)C)c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)C(C)(C)C
• InChI: InChI=1S/C11H12ClFO/c1-11(2,3)10(14)8-5-4-7(13)6-9(8)12/h4-6H,1-3H3
• InChIKey: ASOVKFXRFZUTKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-fluorophenyl)-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-(2-chloro-4-fluorophenyl)-2,2-dimethylpropan-1-one
• Synonyms: 1-(2-chloro-4-fluorophenyl)-2,2-dimethylpropan-1-one

Database IDs

• MDL Number: MFCD03841194
• PubChem SID: 164298686
• PubChem CID: 19834715

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0771766
• LogD (pH = 7.4): 4.0771766
• Log P: 4.0771766
• Molar Refractivity: 55.1844 cm^3
• Polarizability: 21.160652 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.516

Product Information

• Purity: 95%