1-(5-chloro-2,3-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 800387
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: C(=O)(C)c1c(c(cc(c1)Cl)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1C(=O)C)Cl
• InChI: InChI=1S/C10H11ClO3/c1-6(12)8-4-7(11)5-9(13-2)10(8)14-3/h4-5H,1-3H3
• InChIKey: QTLSOFLLVYVKAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2,3-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-chloro-2,3-dimethoxyphenyl)ethanone
• Synonyms: 1-(5-chloro-2,3-dimethoxyphenyl)ethanone

CALCULATED PROPERTIES

• Acid pKa: 15.341898
• 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: 21.012497 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%