3-(pyrrolidin-1-yl)benzonitrile

• ChemBase ID: 91201
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: N1(c2cccc(c2)C#N)CCCC1
• Canonical SMILES: N#Cc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C11H12N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h3-5,8H,1-2,6-7H2
• InChIKey: UMJBSSQWHKPDJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)benzonitrile
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)benzonitrile
• Synonyms: 3-Pyrrolidin-1-ylbenzonitrile 95%; 3-pyrrolidin-1-ylbenzonitrile

Database IDs

• CAS Number: 175696-73-8
• MDL Number: MFCD07772828
• PubChem SID: 162077905
• PubChem CID: 7162332

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3415985
• LogD (pH = 7.4): 2.3431633
• Log P: 2.3431833
• Molar Refractivity: 53.7492 cm^3
• Polarizability: 19.943832 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-85.5°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%