2-(piperidin-1-yl)acetonitrile

• ChemBase ID: 33809
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: N#CCN1CCCCC1
• Canonical SMILES: N#CCN1CCCCC1
• InChI: InChI=1S/C7H12N2/c8-4-7-9-5-2-1-3-6-9/h1-3,5-7H2
• InChIKey: CLVBVRODHJFTGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(piperidin-1-yl)acetonitrile
• Synonyms: 2-(piperidin-1-yl)acetonitrile; 2-piperidinoacetonitrile; 1-Piperidineacetonitrile; 1-Cyanomethylpiperidine; Piperidin-1-ylacetonitrile; 1-(Cyanomethyl)piperidine; (Piperidin-1-yl)acetonitrile; 1-氰甲基哌啶

Database IDs

• CAS Number: 3010-03-5
• EC Number: 221-131-1
• MDL Number: MFCD00023733
• PubChem SID: 160997116
• PubChem CID: 18164

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.07780699
• LogD (pH = 7.4): 0.5648478
• Log P: 0.57646775
• Molar Refractivity: 37.194 cm^3
• Polarizability: 14.26212 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18-19°C; ca 25°C
• Boiling Point: 204-208°C; 210°C
• Density: 0.96
• Refractive Index: 1.4660

Safety Information

• Storage Warning: Corrosive/Harmful; IRRITANT
• RTECS: AM1925000
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-23-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%