2-(phenylamino)-2-(thiophen-2-yl)acetonitrile

• ChemBase ID: 73618
• Molecular Formular: C12H10N2S
• Molecular Mass: 214.2862
• Monoisotopic Mass: 214.05646933
• SMILES: N#CC(c1cccs1)Nc1ccccc1
• Canonical SMILES: N#CC(c1cccs1)Nc1ccccc1
• InChI: InChI=1S/C12H10N2S/c13-9-11(12-7-4-8-15-12)14-10-5-2-1-3-6-10/h1-8,11,14H
• InChIKey: RZQZGSOEWZEYCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylamino)-2-(thiophen-2-yl)acetonitrile
• IUPAC Traditional name: 2-(phenylamino)-2-(thiophen-2-yl)acetonitrile
• Synonyms: Anilino(thien-2-yl)acetonitrile; Phenylamino(thien-2-yl)acetonitrile

Database IDs

• CAS Number: 81994-43-6
• MDL Number: MFCD06245470
• PubChem SID: 162038537
• PubChem CID: 2771793

CALCULATED PROPERTIES

• Acid pKa: 12.334994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8312669
• LogD (pH = 7.4): 2.8312619
• Log P: 2.8312669
• Molar Refractivity: 62.5635 cm^3
• Polarizability: 23.234001 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic