4-(1H-pyrrol-1-yl)benzonitrile

• ChemBase ID: 52356
• Molecular Formular: C11H8N2
• Molecular Mass: 168.19462
• Monoisotopic Mass: 168.06874827
• SMILES: n1(cccc1)c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)n1cccc1
• InChI: InChI=1S/C11H8N2/c12-9-10-3-5-11(6-4-10)13-7-1-2-8-13/h1-8H
• InChIKey: OKVSZRKKRHNDOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrrol-1-yl)benzonitrile
• IUPAC Traditional name: 4-(pyrrol-1-yl)benzonitrile
• Synonyms: 1-(4-Cyanophenyl)pyrrole; 4-(1H-pyrrol-1-yl)benzonitrile

Database IDs

• CAS Number: 23351-07-7
• MDL Number: MFCD00085164
• PubChem SID: 162057119
• PubChem CID: 272424

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3768
• LogD (pH = 7.4): 2.3768
• Log P: 2.3768
• Molar Refractivity: 61.532 cm^3
• Polarizability: 20.187609 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%