2-chloro-1-(4-ethylphenyl)propan-1-one

• ChemBase ID: 231792
• Molecular Formular: C11H13ClO
• Molecular Mass: 196.67332
• Monoisotopic Mass: 196.06549272
• SMILES: C(=O)(c1ccc(cc1)CC)C(Cl)C
• Canonical SMILES: CCc1ccc(cc1)C(=O)C(Cl)C
• InChI: InChI=1S/C11H13ClO/c1-3-9-4-6-10(7-5-9)11(13)8(2)12/h4-8H,3H2,1-2H3
• InChIKey: FJOMMTNAQBVVDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-ethylphenyl)propan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-ethylphenyl)propan-1-one
• Synonyms: 2-Chloro-1-(4-ethyl-phenyl)-propan-1-one

Database IDs

• CAS Number: 132560-66-8
• MDL Number: MFCD03988521
• PubChem SID: 164287702
• PubChem CID: 3331521

CALCULATED PROPERTIES

• Acid pKa: 15.877488
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5949914
• LogD (pH = 7.4): 3.5949914
• Log P: 3.5949914
• Molar Refractivity: 55.3501 cm^3
• Polarizability: 21.324348 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.251

Product Information

• Purity: 95%