2-(pyrrolidin-1-yl)benzonitrile

• ChemBase ID: 92826
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: N1(c2ccccc2C#N)CCCC1
• Canonical SMILES: N#Cc1ccccc1N1CCCC1
• InChI: InChI=1S/C11H12N2/c12-9-10-5-1-2-6-11(10)13-7-3-4-8-13/h1-2,5-6H,3-4,7-8H2
• InChIKey: YUKHVYSSBBOQJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)benzonitrile
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)benzonitrile
• Synonyms: 2-pyrrolidin-1-ylbenzonitrile; 2-Pyrrolidin-1-ylbenzonitrile 95%

Database IDs

• CAS Number: 20925-25-1
• MDL Number: MFCD08435870
• PubChem SID: 162079524
• PubChem CID: 12517251

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3430486
• LogD (pH = 7.4): 2.3431816
• Log P: 2.3431833
• Molar Refractivity: 53.7492 cm^3
• Polarizability: 19.944994 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%