3-(3-methylphenoxy)propanoic acid

• ChemBase ID: 50241
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(CCOc1cc(ccc1)C)O
• Canonical SMILES: OC(=O)CCOc1cccc(c1)C
• InChI: InChI=1S/C10H12O3/c1-8-3-2-4-9(7-8)13-6-5-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
• InChIKey: CMDDTCGPFWGGTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25173-36-8
• MDL Number: MFCD00642411
• PubChem SID: 162055004
• PubChem CID: 752313

CALCULATED PROPERTIES

• Acid pKa: 4.363844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8789528
• LogD (pH = 7.4): -0.87161624
• Log P: 2.043992
• Molar Refractivity: 48.3464 cm^3
• Polarizability: 18.815226 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Partition Coefficient: 1.79
• Hydrophobicity(logP): 2.109

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%