4-(pyrrolidin-1-yl)benzonitrile

• ChemBase ID: 67128
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: C(#N)c1ccc(cc1)N1CCCC1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C11H12N2/c12-9-10-3-5-11(6-4-10)13-7-1-2-8-13/h3-6H,1-2,7-8H2
• InChIKey: ZNMSYUCZLWETII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)benzonitrile
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)benzonitrile
• Synonyms: 4-(1-pyrrolidinyl)benzonitrile; 4-(Pyrrolidin-1-yl)benzonitrile

Database IDs

• CAS Number: 10282-30-1
• MDL Number: MFCD07368512
• PubChem SID: 162032864
• PubChem CID: 4961271

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.342836
• LogD (pH = 7.4): 2.343179
• Log P: 2.3431833
• Molar Refractivity: 53.7492 cm^3
• Polarizability: 19.942753 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%; 95+%; 96%