3-(2-methylphenoxy)propanoic acid

• ChemBase ID: 18736
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(CCOc1c(C)cccc1)O
• Canonical SMILES: OC(=O)CCOc1ccccc1C
• InChI: InChI=1S/C10H12O3/c1-8-4-2-3-5-9(8)13-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
• InChIKey: WDBZEBXYXWWDPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenoxy)propanoic acid
• IUPAC Traditional name: 3-(2-methylphenoxy)propanoic acid
• Synonyms: 3-o-Tolyloxy-propionic acid; 3-(2-Methylphenoxy)propanoic acid

Database IDs

• CAS Number: 25173-35-7
• MDL Number: MFCD00642410
• PubChem SID: 160982043
• PubChem CID: 752311

CALCULATED PROPERTIES

• Acid pKa: 4.376428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8906187
• LogD (pH = 7.4): -0.862069
• Log P: 2.043992
• Molar Refractivity: 48.3464 cm^3
• Polarizability: 18.81604 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Partition Coefficient: 1.751
• Hydrophobicity(logP): 2.109

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%