1-(2-chloro-4,5-dimethylphenyl)ethan-1-one

• ChemBase ID: 242756
• Molecular Formular: C10H11ClO
• Molecular Mass: 182.64674
• Monoisotopic Mass: 182.04984265
• SMILES: c1(cc(c(cc1Cl)C)C)C(=O)C
• Canonical SMILES: CC(=O)c1cc(C)c(cc1Cl)C
• InChI: InChI=1S/C10H11ClO/c1-6-4-9(8(3)12)10(11)5-7(6)2/h4-5H,1-3H3
• InChIKey: SLYHPKAWFFEWPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4,5-dimethylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-chloro-4,5-dimethylphenyl)ethanone
• Synonyms: 1-(2-chloro-4,5-dimethylphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD19690991
• PubChem SID: 164298666
• PubChem CID: 71351203

CALCULATED PROPERTIES

• Acid pKa: 15.763884
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1617808
• LogD (pH = 7.4): 3.1617808
• Log P: 3.1617808
• Molar Refractivity: 51.348 cm^3
• Polarizability: 19.465498 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.058

Product Information

• Purity: 95%