2-chloro-1-(4-propylphenyl)ethan-1-one

• ChemBase ID: 229392
• Molecular Formular: C11H13ClO
• Molecular Mass: 196.67332
• Monoisotopic Mass: 196.06549272
• SMILES: C(=O)(c1ccc(cc1)CCC)CCl
• Canonical SMILES: CCCc1ccc(cc1)C(=O)CCl
• InChI: InChI=1S/C11H13ClO/c1-2-3-9-4-6-10(7-5-9)11(13)8-12/h4-7H,2-3,8H2,1H3
• InChIKey: HGGGYHSECBWQGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-propylphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-propylphenyl)ethanone
• Synonyms: 2-Chloro-1-(4-propyl-phenyl)-ethanone

Database IDs

• CAS Number: 105443-49-0
• MDL Number: MFCD03966852
• PubChem SID: 164285302
• PubChem CID: 2392242

CALCULATED PROPERTIES

• Acid pKa: 15.495895
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4707959
• LogD (pH = 7.4): 3.4707959
• Log P: 3.4707959
• Molar Refractivity: 55.4572 cm^3
• Polarizability: 21.323391 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 32°C
• Hydrophobicity(logP): 3.251

Product Information

• Purity: 95%