2-chloro-1-(2,3,4,6-tetramethylphenyl)ethan-1-one

• ChemBase ID: 240404
• Molecular Formular: C12H15ClO
• Molecular Mass: 210.6999
• Monoisotopic Mass: 210.08114278
• SMILES: c1(c(c(cc(c1C)C)C)C(=O)CCl)C
• Canonical SMILES: ClCC(=O)c1c(C)cc(c(c1C)C)C
• InChI: InChI=1S/C12H15ClO/c1-7-5-8(2)12(11(14)6-13)10(4)9(7)3/h5H,6H2,1-4H3
• InChIKey: YGGRAYOSPKBKGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,3,4,6-tetramethylphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,3,4,6-tetramethylphenyl)ethanone
• Synonyms: 2-chloro-1-(2,3,4,6-tetramethylphenyl)ethanone

Database IDs

• MDL Number: MFCD06360003
• PubChem SID: 164296314
• PubChem CID: 2529565

CALCULATED PROPERTIES

• Acid pKa: 15.736803
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1219225
• LogD (pH = 7.4): 4.1219225
• Log P: 4.1219225
• Molar Refractivity: 61.3788 cm^3
• Polarizability: 22.935404 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 3.59

Product Information

• Purity: 95%