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

• ChemBase ID: 250104
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: c1(c(cc(c(c1)OC)OC)Cl)C(=O)C
• Canonical SMILES: COc1cc(C(=O)C)c(cc1OC)Cl
• InChI: InChI=1S/C10H11ClO3/c1-6(12)7-4-9(13-2)10(14-3)5-8(7)11/h4-5H,1-3H3
• InChIKey: RUCCUAPEVQWYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07339247
• PubChem SID: 164306014
• PubChem CID: 7130663

CALCULATED PROPERTIES

• Acid pKa: 15.649958
• 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: 21.024698 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.951

Product Information

• Purity: 95%