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

• ChemBase ID: 229423
• Molecular Formular: C14H19ClO
• Molecular Mass: 238.75306
• Monoisotopic Mass: 238.11244291
• SMILES: C(=O)(c1ccc(cc1)CCCCCC)CCl
• Canonical SMILES: CCCCCCc1ccc(cc1)C(=O)CCl
• InChI: InChI=1S/C14H19ClO/c1-2-3-4-5-6-12-7-9-13(10-8-12)14(16)11-15/h7-10H,2-6,11H2,1H3
• InChIKey: NRDFSKDVRCHYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81539-57-3
• MDL Number: MFCD03970383
• PubChem SID: 164285333
• PubChem CID: 2404806

CALCULATED PROPERTIES

• Acid pKa: 15.4955015
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.804502
• LogD (pH = 7.4): 4.804502
• Log P: 4.804502
• Molar Refractivity: 69.2602 cm^3
• Polarizability: 26.849546 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 4.838

Product Information

• Purity: 95%