3-(pyrrolidin-1-yl)propanenitrile

• ChemBase ID: 8894
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: N#CCCN1CCCC1
• Canonical SMILES: N#CCCN1CCCC1
• InChI: InChI=1S/C7H12N2/c8-4-3-7-9-5-1-2-6-9/h1-3,5-7H2
• InChIKey: PDVYZQGNSCSKPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)propanenitrile
• IUPAC Traditional name: 1-pyrrolidinepropionitrile
• Synonyms: 3-(pyrrolidin-1-yl)propanenitrile; 3-(1-Pyrrolidino)propionitrile; 1-(2-Cyanoethyl)pyrrolidine; 3-(1-Pyrrolidino)propionitrile; 1-Pyrrolidinepropionitrile; 3-(1-吡咯烷基)丙腈

Database IDs

• CAS Number: 26165-45-7
• EC Number: 247-493-0
• MDL Number: MFCD00014099
• Beilstein Number: 107542
• PubChem SID: 160972201
• PubChem CID: 117743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.695385
• LogD (pH = 7.4): -0.029191922
• Log P: 0.36891183
• Molar Refractivity: 37.2924 cm^3
• Polarizability: 14.26212 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-105°C; 104-105°C/15mm
• Refractive Index: 1.4660

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• RTECS: UY2273000
• 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: 97%