methyl 2-[4-(2-methoxy-2-oxoethyl)phenyl]acetate

• ChemBase ID: 54972
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1(ccc(cc1)CC(=O)OC)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1ccc(cc1)CC(=O)OC
• InChI: InChI=1S/C12H14O4/c1-15-11(13)7-9-3-5-10(6-4-9)8-12(14)16-2/h3-6H,7-8H2,1-2H3
• InChIKey: WDAIQYFBXLZOHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(2-methoxy-2-oxoethyl)phenyl]acetate
• IUPAC Traditional name: methyl 2-[4-(2-methoxy-2-oxoethyl)phenyl]acetate
• Synonyms: Dimethyl 2,2'-(1,4-phenylene)diacetate

Database IDs

• CAS Number: 36076-25-2
• MDL Number: MFCD19442207
• PubChem SID: 162059735
• PubChem CID: 520774

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5405306
• LogD (pH = 7.4): 1.5405306
• Log P: 1.5405306
• Molar Refractivity: 58.2114 cm^3
• Polarizability: 22.921247 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%