2-methoxy-2-phenylpropanoic acid

• ChemBase ID: 271154
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(C(=O)O)(c1ccccc1)(OC)C
• Canonical SMILES: COC(c1ccccc1)(C(=O)O)C
• InChI: InChI=1S/C10H12O3/c1-10(13-2,9(11)12)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,11,12)
• InChIKey: PGVVKQANLPHXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-phenylpropanoic acid
• IUPAC Traditional name: PROPIONICACID2METHOXY2phenyl
• Synonyms: 2-methoxy-2-phenylpropanoic acid

Database IDs

• MDL Number: MFCD00231151
• PubChem SID: 164327064
• PubChem CID: 344895

CALCULATED PROPERTIES

• Polarizability: 18.898464 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.9047742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37063402
• LogD (pH = 7.4): -1.2393901
• Log P: 1.9717281
• Molar Refractivity: 48.1683 cm^3

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 1.673

Product Information

• Purity: 95%