1-(4-butylphenyl)-2-chloroethan-1-one

• ChemBase ID: 237674
• Molecular Formular: C12H15ClO
• Molecular Mass: 210.6999
• Monoisotopic Mass: 210.08114278
• SMILES: C(=O)(c1ccc(cc1)CCCC)CCl
• Canonical SMILES: CCCCc1ccc(cc1)C(=O)CCl
• InChI: InChI=1S/C12H15ClO/c1-2-3-4-10-5-7-11(8-6-10)12(14)9-13/h5-8H,2-4,9H2,1H3
• InChIKey: GLTJDNFNBNXTFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-butylphenyl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(4-butylphenyl)-2-chloroethanone
• Synonyms: 1-(4-butylphenyl)-2-chloroethanone

Database IDs

• MDL Number: MFCD06655091
• PubChem SID: 164293584
• PubChem CID: 595098

CALCULATED PROPERTIES

• Acid pKa: 15.495517
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9153645
• LogD (pH = 7.4): 3.9153645
• Log P: 3.9153645
• Molar Refractivity: 60.0582 cm^3
• Polarizability: 23.164722 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.78

Product Information

• Purity: 95%