1-[4-(butan-2-yl)phenyl]-2-chloroethan-1-one

• ChemBase ID: 229394
• Molecular Formular: C12H15ClO
• Molecular Mass: 210.6999
• Monoisotopic Mass: 210.08114278
• SMILES: C(=O)(c1ccc(cc1)C(CC)C)CCl
• Canonical SMILES: CCC(c1ccc(cc1)C(=O)CCl)C
• InChI: InChI=1S/C12H15ClO/c1-3-9(2)10-4-6-11(7-5-10)12(14)8-13/h4-7,9H,3,8H2,1-2H3
• InChIKey: GBKATGIDLDKFDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(butan-2-yl)phenyl]-2-chloroethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(sec-butyl)phenyl]ethanone
• Synonyms: 1-(4-sec-Butyl-phenyl)-2-chloro-ethanone

Database IDs

• CAS Number: 77234-66-3
• MDL Number: MFCD03966850
• PubChem SID: 164285304
• PubChem CID: 4460843

CALCULATED PROPERTIES

• Acid pKa: 15.483597
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.757815
• LogD (pH = 7.4): 3.757815
• Log P: 3.757815
• Molar Refractivity: 60.0058 cm^3
• Polarizability: 23.163921 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.65

Product Information

• Purity: 95%