3-(1-cyano-1-methylethyl)benzoic acid

• ChemBase ID: 291978
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: CC(C)(C#N)c1cccc(c1)C(=O)O
• Canonical SMILES: N#CC(c1cccc(c1)C(=O)O)(C)C
• InChI: InChI=1S/C11H11NO2/c1-11(2,7-12)9-5-3-4-8(6-9)10(13)14/h3-6H,1-2H3,(H,13,14)
• InChIKey: VSCTXXVTZNQKAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyano-1-methylethyl)benzoic acid
• IUPAC Traditional name: 3-(1-cyano-1-methylethyl)benzoic acid
• Synonyms: 3-(2-Cyanopropan-2-yl)benzoic acid

Database IDs

• CAS Number: 872091-00-4
• PubChem SID: 180677509
• PubChem CID: 57149538

CALCULATED PROPERTIES

• Acid pKa: 4.0263743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94134945
• LogD (pH = 7.4): -0.7182207
• Log P: 2.4255264
• Molar Refractivity: 52.6766 cm^3
• Polarizability: 19.859735 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%