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

• ChemBase ID: 231788
• Molecular Formular: C15H21ClO
• Molecular Mass: 252.77964
• Monoisotopic Mass: 252.12809297
• SMILES: C(=O)(c1ccc(cc1)CCCCCC)C(Cl)C
• Canonical SMILES: CCCCCCc1ccc(cc1)C(=O)C(Cl)C
• InChI: InChI=1S/C15H21ClO/c1-3-4-5-6-7-13-8-10-14(11-9-13)15(17)12(2)16/h8-12H,3-7H2,1-2H3
• InChIKey: KFORDALUOQQUQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03988555
• PubChem SID: 164287698
• PubChem CID: 3859329

CALCULATED PROPERTIES

• Acid pKa: 15.873274
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.373266
• LogD (pH = 7.4): 5.373266
• Log P: 5.373266
• Molar Refractivity: 73.7541 cm^3
• Polarizability: 28.693583 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.367

Product Information

• Purity: 95%