2-methyl-2-phenoxypropanoic acid

• ChemBase ID: 25712
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(C(=O)O)(Oc1ccccc1)(C)C
• Canonical SMILES: OC(=O)C(Oc1ccccc1)(C)C
• InChI: InChI=1S/C10H12O3/c1-10(2,9(11)12)13-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,11,12)
• InChIKey: ILPUOPPYSQEBNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-phenoxypropanoic acid
• IUPAC Traditional name: phenoxyisobutyric acid
• Synonyms: 2-Methyl-2-phenoxypropanoic acid

Database IDs

• CAS Number: 943-45-3
• MDL Number: MFCD00129939
• PubChem SID: 160989019
• PubChem CID: 70343

CALCULATED PROPERTIES

• Acid pKa: 3.836417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.62805676
• LogD (pH = 7.4): -0.9501911
• Log P: 2.295088
• Molar Refractivity: 47.813 cm^3
• Polarizability: 18.889692 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 1.968

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%