2-chloro-1-(2,4,6-trimethylphenyl)ethan-1-one

• ChemBase ID: 229437
• Molecular Formular: C11H13ClO
• Molecular Mass: 196.67332
• Monoisotopic Mass: 196.06549272
• SMILES: c1(c(c(cc(c1)C)C)C(=O)CCl)C
• Canonical SMILES: ClCC(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C11H13ClO/c1-7-4-8(2)11(9(3)5-7)10(13)6-12/h4-5H,6H2,1-3H3
• InChIKey: ALJRYGQLPCEFKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,4,6-trimethylphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,4,6-trimethylphenyl)ethanone
• Synonyms: 2-Chloro-1-(2,4,6-trimethyl-phenyl)-ethanone

Database IDs

• CAS Number: 50690-12-5
• MDL Number: MFCD00507868
• PubChem SID: 164285347
• PubChem CID: 254551

CALCULATED PROPERTIES

• Acid pKa: 15.72213
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6085012
• LogD (pH = 7.4): 3.6085012
• Log P: 3.6085012
• Molar Refractivity: 56.3376 cm^3
• Polarizability: 21.172285 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 3.191

Product Information

• Purity: 95%