2-chloro-1-(2,4-dimethoxyphenyl)propan-1-one

• ChemBase ID: 234735
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: c1(C(=O)C(Cl)C)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C(Cl)C
• InChI: InChI=1S/C11H13ClO3/c1-7(12)11(13)9-5-4-8(14-2)6-10(9)15-3/h4-7H,1-3H3
• InChIKey: QQFJJXPXMRAEFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06356474
• PubChem SID: 164290645
• PubChem CID: 3852317

CALCULATED PROPERTIES

• Acid pKa: 15.463553
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3216588
• LogD (pH = 7.4): 2.3216588
• Log P: 2.3216588
• Molar Refractivity: 58.6343 cm^3
• Polarizability: 22.797808 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 2.471

Product Information

• Purity: 95%