2-(3-cyanophenyl)-2-methylpropanoic acid

• ChemBase ID: 283894
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: C(C(=O)O)(c1cc(C#N)ccc1)(C)C
• Canonical SMILES: N#Cc1cccc(c1)C(C(=O)O)(C)C
• InChI: InChI=1S/C11H11NO2/c1-11(2,10(13)14)9-5-3-4-8(6-9)7-12/h3-6H,1-2H3,(H,13,14)
• InChIKey: RPYGNUJSGOMETM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyanophenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(3-cyanophenyl)-2-methylpropanoic acid
• Synonyms: 2-(3-cyanophenyl)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD16748917
• PubChem SID: 180669425
• PubChem CID: 22343997

CALCULATED PROPERTIES

• Acid pKa: 2.4688387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34573588
• LogD (pH = 7.4): -0.94649225
• Log P: 2.5660908
• Molar Refractivity: 52.1627 cm^3
• Polarizability: 20.032991 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 1.555

Product Information

• Purity: 95%