2-(2,3-dimethylphenoxy)propanoic acid

• ChemBase ID: 25674
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(OC(C(=O)O)C)c(c(ccc1)C)C
• Canonical SMILES: OC(=O)C(Oc1cccc(c1C)C)C
• InChI: InChI=1S/C11H14O3/c1-7-5-4-6-10(8(7)2)14-9(3)11(12)13/h4-6,9H,1-3H3,(H,12,13)
• InChIKey: OMPCOTDSWVBJCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethylphenoxy)propanoic acid
• IUPAC Traditional name: 2-(2,3-dimethylphenoxy)propanoic acid
• Synonyms: 2-(2,3-Dimethylphenoxy)propanoic acid

Database IDs

• CAS Number: 22504-84-3
• MDL Number: MFCD03419315
• PubChem SID: 160988981
• PubChem CID: 3855544

CALCULATED PROPERTIES

• Acid pKa: 4.0645247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4415252
• LogD (pH = 7.4): -0.23173435
• Log P: 2.889165
• Molar Refractivity: 53.1821 cm^3
• Polarizability: 20.576208 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.827

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%