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

• ChemBase ID: 231789
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: c1(c(cc(c(c1)Cl)OC)OC)C(=O)C
• Canonical SMILES: COc1cc(OC)c(cc1C(=O)C)Cl
• InChI: InChI=1S/C10H11ClO3/c1-6(12)7-4-8(11)10(14-3)5-9(7)13-2/h4-5H,1-3H3
• InChIKey: PGJNIQOOMMZXFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2,4-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-chloro-2,4-dimethoxyphenyl)ethanone
• Synonyms: 1-(5-Chloro-2,4-dimethoxy-phenyl)-ethanone

Database IDs

• CAS Number: 54173-36-3
• MDL Number: MFCD03987979
• PubChem SID: 164287699
• PubChem CID: 2432593

CALCULATED PROPERTIES

• Acid pKa: 15.67253
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8195955
• LogD (pH = 7.4): 1.8195955
• Log P: 1.8195955
• Molar Refractivity: 54.192 cm^3
• Polarizability: 21.027548 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.331

Product Information

• Purity: 95%