methyl 4-(2-methoxy-2-oxoethyl)benzoate

• ChemBase ID: 294488
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: O=C(OC)c1ccc(CC(=O)OC)cc1
• Canonical SMILES: COC(=O)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C11H12O4/c1-14-10(12)7-8-3-5-9(6-4-8)11(13)15-2/h3-6H,7H2,1-2H3
• InChIKey: QAQYBHOZQQRJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-methoxy-2-oxoethyl)benzoate
• IUPAC Traditional name: methyl 4-(2-methoxy-2-oxoethyl)benzoate
• Synonyms: Methyl 4-(2-methoxy-2-oxoethyl)benzoate

Database IDs

• CAS Number: 52787-14-1
• PubChem SID: 180680019
• PubChem CID: 10536335

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7603651
• LogD (pH = 7.4): 1.7603651
• Log P: 1.7603651
• Molar Refractivity: 54.16 cm^3
• Polarizability: 21.062273 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%