2-(4-methylphenoxy)propanoic acid

• ChemBase ID: 21718
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(C(Oc1ccc(cc1)C)C)O
• Canonical SMILES: CC(C(=O)O)Oc1ccc(cc1)C
• InChI: InChI=1S/C10H12O3/c1-7-3-5-9(6-4-7)13-8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)
• InChIKey: BTQZPXFENISXER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenoxy)propanoic acid
• IUPAC Traditional name: 2-(4-methylphenoxy)propanoic acid
• Synonyms: 2-(4-Methylphenoxy)propanoic acid; 2-(4-methylphenoxy)propionic acid; 2-p-Tolyloxy-propionic acid

Database IDs

• CAS Number: 22504-83-2
• MDL Number: MFCD02684121
• PubChem SID: 160985025
• PubChem CID: 3643626

CALCULATED PROPERTIES

• Acid pKa: 3.9168112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78624797
• LogD (pH = 7.4): -0.82908124
• Log P: 2.3757434
• Molar Refractivity: 48.1409 cm^3
• Polarizability: 18.81397 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 2.378

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%