2-methyl-3-phenoxypropanoic acid

• ChemBase ID: 258814
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(C(COc1ccccc1)C)O
• Canonical SMILES: CC(C(=O)O)COc1ccccc1
• InChI: InChI=1S/C10H12O3/c1-8(10(11)12)7-13-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
• InChIKey: LFHCHPXROVDFHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-phenoxypropanoic acid
• IUPAC Traditional name: 2-methyl-3-phenoxypropanoic acid
• Synonyms: 2-methyl-3-phenoxypropanoic acid

Database IDs

• MDL Number: MFCD06657037
• PubChem SID: 164314724
• PubChem CID: 17898619

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82704836
• LogD (pH = 7.4): -0.90637255
• Log P: 2.073557
• Molar Refractivity: 47.8797 cm^3
• Polarizability: 18.890467 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.2765665

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.139

Product Information

• Purity: 95%