2-(3-methylphenoxy)propanoic acid

• ChemBase ID: 21720
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(C(Oc1cc(ccc1)C)C)O
• Canonical SMILES: OC(=O)C(Oc1cccc(c1)C)C
• InChI: InChI=1S/C10H12O3/c1-7-4-3-5-9(6-7)13-8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)
• InChIKey: NVECNFGARHPBLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25140-95-8
• MDL Number: MFCD01695445
• PubChem SID: 160985027
• PubChem CID: 212845

CALCULATED PROPERTIES

• Acid pKa: 3.9265819
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79565895
• LogD (pH = 7.4): -0.82391185
• Log P: 2.3757434
• Molar Refractivity: 48.1409 cm^3
• Polarizability: 18.814604 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 2.378

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%