2-[2-(2-oxopropoxy)phenoxy]acetic acid

• ChemBase ID: 310608
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: C(=O)(COc1c(OCC(=O)C)cccc1)O
• Canonical SMILES: CC(=O)COc1ccccc1OCC(=O)O
• InChI: InChI=1S/C11H12O5/c1-8(12)6-15-9-4-2-3-5-10(9)16-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
• InChIKey: CVGRNKJSGVQYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-oxopropoxy)phenoxy]acetic acid
• IUPAC Traditional name: 2-(2-oxopropoxy)phenoxyacetic acid
• Synonyms: [2-(2-oxopropoxy)phenoxy]acetic acid

Database IDs

• CAS Number: 27165-68-0
• MDL Number: MFCD00547126

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1309867
• LogD (pH = 7.4): -2.4559205
• Log P: 0.94349545
• Molar Refractivity: 54.7047 cm^3
• Polarizability: 21.556967 Å^3
• Polar Surface Area: 72.83 Å^2