1-(4-chlorophenyl)-2,2-dimethylpropan-1-one

• ChemBase ID: 237562
• Molecular Formular: C11H13ClO
• Molecular Mass: 196.67332
• Monoisotopic Mass: 196.06549272
• SMILES: C(=O)(C(C)(C)C)c1ccc(cc1)Cl
• Canonical SMILES: O=C(C(C)(C)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H13ClO/c1-11(2,3)10(13)8-4-6-9(12)7-5-8/h4-7H,1-3H3
• InChIKey: DKFLDXIDGFZMCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03841177
• PubChem SID: 164293472
• PubChem CID: 11138050

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9344745
• LogD (pH = 7.4): 3.9344745
• Log P: 3.9344745
• Molar Refractivity: 54.968 cm^3
• Polarizability: 21.450182 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.607

Product Information

• Purity: 95%