2-(4-methoxy-3-methylphenoxy)acetic acid

• ChemBase ID: 239338
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1(c(ccc(c1)OCC(=O)O)OC)C
• Canonical SMILES: COc1ccc(cc1C)OCC(=O)O
• InChI: InChI=1S/C10H12O4/c1-7-5-8(14-6-10(11)12)3-4-9(7)13-2/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: ILLWAUAYSUJNML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-3-methylphenoxy)acetic acid
• IUPAC Traditional name: 4-methoxy-3-methylphenoxyacetic acid
• Synonyms: 2-(4-methoxy-3-methylphenoxy)acetic acid

Database IDs

• MDL Number: MFCD22392059
• PubChem SID: 164295248
• PubChem CID: 71756390

CALCULATED PROPERTIES

• Acid pKa: 3.5790339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26626912
• LogD (pH = 7.4): -1.7009336
• Log P: 1.649308
• Molar Refractivity: 50.1102 cm^3
• Polarizability: 19.524435 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.938

Product Information

• Purity: 95%