2-chloro-1-(4-methylphenyl)propan-1-one

• ChemBase ID: 231683
• Molecular Formular: C10H11ClO
• Molecular Mass: 182.64674
• Monoisotopic Mass: 182.04984265
• SMILES: C(=O)(c1ccc(cc1)C)C(Cl)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)C(Cl)C
• InChI: InChI=1S/C10H11ClO/c1-7-3-5-9(6-4-7)10(12)8(2)11/h3-6,8H,1-2H3
• InChIKey: AVMPEHALQVCQQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-methylphenyl)propan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-methylphenyl)propan-1-one
• Synonyms: 2-Chloro-1-p-tolyl-propan-1-one

Database IDs

• CAS Number: 69673-92-3
• MDL Number: MFCD03988532
• PubChem SID: 164287593
• PubChem CID: 3865563

CALCULATED PROPERTIES

• Acid pKa: 15.889932
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1504228
• LogD (pH = 7.4): 3.1504228
• Log P: 3.1504228
• Molar Refractivity: 50.7491 cm^3
• Polarizability: 19.48476 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.722

Product Information

• Purity: 95%