2-(pyrrolidin-1-yl)acetonitrile

• ChemBase ID: 33808
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: N#CCN1CCCC1
• Canonical SMILES: N#CCN1CCCC1
• InChI: InChI=1S/C6H10N2/c7-3-6-8-4-1-2-5-8/h1-2,4-6H2
• InChIKey: NPRYXVXVLCYBNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)acetonitrile
• IUPAC Traditional name: pyrrolidine-1-acetonitrile
• Synonyms: 2-(pyrrolidin-1-yl)acetonitrile; Pyrrolidin-1-ylacetonitrile; PYRROLDINOACETONITRILE; 1-Cyanomethylpyrrolidine; (1-Pyrrolidino)acetonitrile; 1-Pyrrolidineacetonitrile; (1-吡咯烷)乙腈

Database IDs

• CAS Number: 29134-29-0
• EC Number: 249-463-2
• MDL Number: MFCD00014098
• Beilstein Number: 106157
• PubChem SID: 160997115
• PubChem CID: 95270

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5002657
• LogD (pH = 7.4): 0.11427124
• Log P: 0.1318991
• Molar Refractivity: 32.593 cm^3
• Polarizability: 12.41968 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-86°C
• Refractive Index: 1.4563
• Hydrophobicity(logP): 0.315

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• RTECS: UX9678600
• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%

DETAILS

MP Biomedicals - 05217227

MP Biomedicals Rare Chemical collection