2-chloro-1-(3,4-dimethylphenyl)propan-1-one

• ChemBase ID: 231684
• Molecular Formular: C11H13ClO
• Molecular Mass: 196.67332
• Monoisotopic Mass: 196.06549272
• SMILES: c1(C(=O)C(Cl)C)cc(c(cc1)C)C
• Canonical SMILES: CC(C(=O)c1ccc(c(c1)C)C)Cl
• InChI: InChI=1S/C11H13ClO/c1-7-4-5-10(6-8(7)2)11(13)9(3)12/h4-6,9H,1-3H3
• InChIKey: DCNJHKGGMWFXTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(3,4-dimethylphenyl)propan-1-one
• IUPAC Traditional name: 2-chloro-1-(3,4-dimethylphenyl)propan-1-one
• Synonyms: 2-Chloro-1-(3,4-dimethyl-phenyl)-propan-1-one

Database IDs

• MDL Number: MFCD03988554
• PubChem SID: 164287594
• PubChem CID: 3395822

CALCULATED PROPERTIES

• Acid pKa: 15.913176
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.663844
• LogD (pH = 7.4): 3.663844
• Log P: 3.663844
• Molar Refractivity: 55.7903 cm^3
• Polarizability: 21.248169 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.171

Product Information

• Purity: 95%