2-hydroxy-3-(2-methylphenoxy)propanoic acid

• ChemBase ID: 143834
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: Cc1ccccc1OCC(C(=O)O)O
• Canonical SMILES: OC(=O)C(COc1ccccc1C)O
• InChI: InChI=1S/C10H12O4/c1-7-4-2-3-5-9(7)14-6-8(11)10(12)13/h2-5,8,11H,6H2,1H3,(H,12,13)
• InChIKey: JAZQODDDVRQQGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(2-methylphenoxy)propanoic acid
• IUPAC Traditional name: 2-hydroxy-3-(2-methylphenoxy)propanoic acid
• Synonyms: 2-Hydroxy-3-(2-methylphenoxy)propanoic acid; 2-hydroxy-3-(2-methylphenoxy)propanoic acid

Database IDs

• CAS Number: 26114-38-5
• MDL Number: MFCD05258289
• PubChem SID: 162238051
• PubChem CID: 4916786

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.42780563
• LogD (pH = 7.4): -1.9585267
• Log P: 1.3288336
• Molar Refractivity: 49.6846 cm^3
• Polarizability: 19.471954 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.743644

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H12O4

DETAILS

Sigma Aldrich - CBR00037

Other Notes
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