1-[3-(chloromethyl)-2,4,6-trimethylphenyl]ethan-1-one

• ChemBase ID: 234259
• Molecular Formular: C12H15ClO
• Molecular Mass: 210.6999
• Monoisotopic Mass: 210.08114278
• SMILES: c1(c(c(cc(c1CCl)C)C)C(=O)C)C
• Canonical SMILES: ClCc1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C12H15ClO/c1-7-5-8(2)12(10(4)14)9(3)11(7)6-13/h5H,6H2,1-4H3
• InChIKey: IDTSHTPFUYLXGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(chloromethyl)-2,4,6-trimethylphenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(chloromethyl)-2,4,6-trimethylphenyl]ethanone
• Synonyms: 1-[3-(chloromethyl)-2,4,6-trimethylphenyl]ethanone

Database IDs

• MDL Number: MFCD06357415
• PubChem SID: 164290169
• PubChem CID: 606945

CALCULATED PROPERTIES

• Acid pKa: 16.41817
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6583996
• LogD (pH = 7.4): 3.6583996
• Log P: 3.6583996
• Molar Refractivity: 61.4513 cm^3
• Polarizability: 23.008503 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 3.54

Product Information

• Purity: 95%