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

• ChemBase ID: 30574
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: c1(C(=O)CCl)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)CCl)OC
• InChI: InChI=1S/C10H11ClO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5H,6H2,1-2H3
• InChIKey: UUESDDFAPHJARU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1204-22-4
• MDL Number: MFCD03701176
• PubChem SID: 160993881
• PubChem CID: 273616

CALCULATED PROPERTIES

• Acid pKa: 14.73769
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7528946
• LogD (pH = 7.4): 1.7528946
• Log P: 1.7528946
• Molar Refractivity: 54.1404 cm^3
• Polarizability: 20.966784 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.942

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%