2-(2-methoxy-2-oxoethyl)benzoic acid

• ChemBase ID: 180556
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: C(=O)(c1c(cccc1)CC(=O)OC)O
• Canonical SMILES: COC(=O)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C10H10O4/c1-14-9(11)6-7-4-2-3-5-8(7)10(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: UKPMFGARCZOXDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxy-2-oxoethyl)benzoic acid
• IUPAC Traditional name: 2-(2-methoxy-2-oxoethyl)benzoic acid
• Synonyms: 2-(2-Methoxy-2-oxoethyl)benzoic acid

Database IDs

• CAS Number: 14736-50-6
• PubChem SID: 164236466
• PubChem CID: 177459

CALCULATED PROPERTIES

• Acid pKa: 3.8447878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24448018
• LogD (pH = 7.4): -1.826769
• Log P: 1.414471
• Molar Refractivity: 49.3909 cm^3
• Polarizability: 18.989237 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true