2-chloro-1-(pentamethylphenyl)ethan-1-one

• ChemBase ID: 80769
• Molecular Formular: C13H17ClO
• Molecular Mass: 224.72648
• Monoisotopic Mass: 224.09679284
• SMILES: O=C(c1c(c(c(c(c1C)C)C)C)C)CCl
• Canonical SMILES: ClCC(=O)c1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C13H17ClO/c1-7-8(2)10(4)13(12(15)6-14)11(5)9(7)3/h6H2,1-5H3
• InChIKey: SPPLVERXFNZFAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(pentamethylphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(pentamethylphenyl)ethanone
• Synonyms: 2-chloro-1-(pentamethylphenyl)ethanone; 2-Chloro-1-(2,3,4,5,6-pentamethylphenyl)ethan-1-one; 2,3,4,5,6-Pentamethylphenacyl chloride

Database IDs

• CAS Number: 57196-63-1
• MDL Number: MFCD00117891
• PubChem SID: 162067889
• PubChem CID: 2776582

CALCULATED PROPERTIES

• Acid pKa: 15.751516
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.635344
• LogD (pH = 7.4): 4.635344
• Log P: 4.635344
• Molar Refractivity: 66.42 cm^3
• Polarizability: 24.698875 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 4.039

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%