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

• ChemBase ID: 231338
• Molecular Formular: C10H11ClO
• Molecular Mass: 182.64674
• Monoisotopic Mass: 182.04984265
• SMILES: c1(C(=O)CCl)c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(cc1C(=O)CCl)C
• InChI: InChI=1S/C10H11ClO/c1-7-3-4-8(2)9(5-7)10(12)6-11/h3-5H,6H2,1-2H3
• InChIKey: JVDITFWYVNXMQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,5-dimethylphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,5-dimethylphenyl)ethanone
• Synonyms: 2-Chloro-1-(2,5-dimethyl-phenyl)-ethanone; 2-chloro-1-(2,5-dimethylphenyl)ethanone

Database IDs

• CAS Number: 50690-11-4
• MDL Number: MFCD03980981
• PubChem SID: 164287248
• PubChem CID: 2363693

CALCULATED PROPERTIES

• Acid pKa: 15.494294
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.09508
• LogD (pH = 7.4): 3.09508
• Log P: 3.09508
• Molar Refractivity: 51.2964 cm^3
• Polarizability: 19.407946 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28 - 30°C
• Hydrophobicity(logP): 2.692

Product Information

• Purity: 95%