ethyl 3-(2-methoxyphenyl)-3-oxopropanoate

• ChemBase ID: 152843
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: CCOC(=O)CC(=O)c1ccccc1OC
• Canonical SMILES: CCOC(=O)CC(=O)c1ccccc1OC
• InChI: InChI=1S/C12H14O4/c1-3-16-12(14)8-10(13)9-6-4-5-7-11(9)15-2/h4-7H,3,8H2,1-2H3
• InChIKey: KROPYAVVJDXRPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-methoxyphenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(2-methoxyphenyl)-3-oxopropanoate
• Synonyms: 3-(2-Methoxyphenyl)-3-oxopropanoic acid ethyl ester; Ethyl (o-methoxybenzoyl)acetate; Ethyl 3-(2-methoxyphenyl)-3-oxopropanoate; Ethyl 3-(2-methoxyphenyl)-3-oxopropionate; Ethyl (2-methoxybenzoyl)acetate; (2-甲氧基苯甲酰)乙酸乙酯

Database IDs

• CAS Number: 41607-95-8
• MDL Number: MFCD01311633
• PubChem SID: 24879798; 162246986
• PubChem CID: 2759695

CALCULATED PROPERTIES

• Acid pKa: 10.465346
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7681478
• LogD (pH = 7.4): 1.7677794
• Log P: 1.7681525
• Molar Refractivity: 58.7858 cm^3
• Polarizability: 22.892557 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 259-260 °C(lit.)
• Density: 1.144 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5320(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: CH3OC6H4COCH2CO2CH2H3C

DETAILS

Sigma Aldrich - 559121

Packaging
1 g in glass bottle
Application
Reactant for:
• Preparation of N-allyl/propargyl enamine carboxylates1
• Enantioselective ruthenium-catalyzed hydrogenation2
• Hydrosilylation reactions catalyzed by chiral BINAM N-heterocyclic carbene rhodium complex3
• Preparation of potential herbicidal agents4