2-(2-cyanophenoxy)-3-methylbutanoic acid

• ChemBase ID: 262065
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: O(C(C(=O)O)C(C)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1OC(C(=O)O)C(C)C
• InChI: InChI=1S/C12H13NO3/c1-8(2)11(12(14)15)16-10-6-4-3-5-9(10)7-13/h3-6,8,11H,1-2H3,(H,14,15)
• InChIKey: JVJCYBNJMOPIMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyanophenoxy)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(2-cyanophenoxy)-3-methylbutanoic acid
• Synonyms: 2-(2-cyanophenoxy)-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD09810533
• PubChem SID: 164317975
• PubChem CID: 18072851

CALCULATED PROPERTIES

• Acid pKa: 2.0298455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5920032
• LogD (pH = 7.4): -0.9173332
• Log P: 2.6059134
• Molar Refractivity: 57.8169 cm^3
• Polarizability: 22.572971 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 2.345

Product Information

• Purity: 95%