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

• ChemBase ID: 294123
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: CC(=O)c1cccc(OC)c1OC
• Canonical SMILES: COc1cccc(c1OC)C(=O)C
• InChI: InChI=1S/C10H12O3/c1-7(11)8-5-4-6-9(12-2)10(8)13-3/h4-6H,1-3H3
• InChIKey: FODUVZQSLRHUMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38480-94-3
• PubChem SID: 180679654
• PubChem CID: 12407413

CALCULATED PROPERTIES

• Acid pKa: 15.501053
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2155508
• LogD (pH = 7.4): 1.2155508
• Log P: 1.2155508
• Molar Refractivity: 49.3872 cm^3
• Polarizability: 19.105713 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%