2-cyano-2,2-dimethylacetic acid

• ChemBase ID: 43447
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: CC(C(=O)O)(C)C#N
• Canonical SMILES: N#CC(C(=O)O)(C)C
• InChI: InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)
• InChIKey: DZDVNAVPCCNJRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-2,2-dimethylacetic acid
• IUPAC Traditional name: 2-cyano-2,2-dimethylacetic acid
• Synonyms: 2-cyano-2,2-dimethylacetic acid; 2-Cyano-2-methylpropanoic acid; 2-Cyano-2-methyl-propanoic acid

Database IDs

• CAS Number: 22426-30-8
• MDL Number: MFCD11100210
• PubChem SID: 162048210
• PubChem CID: 11367091

CALCULATED PROPERTIES

• Acid pKa: 2.62833
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9601009
• LogD (pH = 7.4): -2.6794639
• Log P: 0.8258322
• Molar Refractivity: 27.0426 cm^3
• Polarizability: 10.380033 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155 °C; 153-155°C; 54 - 56°C
• Hydrophobicity(logP): 0.23

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%