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

• ChemBase ID: 86999
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: O=C(c1cc(ccc1OC)OC)CCCl
• Canonical SMILES: COc1ccc(cc1C(=O)CCCl)OC
• InChI: InChI=1S/C11H13ClO3/c1-14-8-3-4-11(15-2)9(7-8)10(13)5-6-12/h3-4,7H,5-6H2,1-2H3
• InChIKey: OXEWSWMETKFBGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50786-60-2
• MDL Number: MFCD00126487
• PubChem SID: 162074115
• PubChem CID: 3517337

CALCULATED PROPERTIES

• Acid pKa: 14.769392
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9899074
• LogD (pH = 7.4): 1.9899074
• Log P: 1.9899074
• Molar Refractivity: 58.8398 cm^3
• Polarizability: 22.795254 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true