2-chloro-1-(2,4,5-trimethylphenyl)propan-1-one

• ChemBase ID: 231793
• Molecular Formular: C12H15ClO
• Molecular Mass: 210.6999
• Monoisotopic Mass: 210.08114278
• SMILES: c1(C(=O)C(Cl)C)cc(c(cc1C)C)C
• Canonical SMILES: CC(C(=O)c1cc(C)c(cc1C)C)Cl
• InChI: InChI=1S/C12H15ClO/c1-7-5-9(3)11(6-8(7)2)12(14)10(4)13/h5-6,10H,1-4H3
• InChIKey: OSAHTYSEKMOORS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,4,5-trimethylphenyl)propan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,4,5-trimethylphenyl)propan-1-one
• Synonyms: 2-Chloro-1-(2,4,5-trimethyl-phenyl)-propan-1-one

Database IDs

• MDL Number: MFCD03987972
• PubChem SID: 164287703
• PubChem CID: 3684770

CALCULATED PROPERTIES

• Acid pKa: 16.011772
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1772656
• LogD (pH = 7.4): 4.1772656
• Log P: 4.1772656
• Molar Refractivity: 60.8315 cm^3
• Polarizability: 23.01252 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.67

Product Information

• Purity: 95%