piperidine-1-carbonitrile

• ChemBase ID: 147497
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: C1CCN(CC1)C#N
• Canonical SMILES: N#CN1CCCCC1
• InChI: InChI=1S/C6H10N2/c7-6-8-4-2-1-3-5-8/h1-5H2
• InChIKey: NVPICXQHSYQKGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-1-carbonitrile
• IUPAC Traditional name: piperidine-1-carbonitrile
• Synonyms: 1-Cyanopiperidine; NSC 26965; Pentamethylenecyanamide; 1-Piperidinecarbonitrile; 1-哌啶甲腈

Database IDs

• CAS Number: 1530-87-6
• EC Number: 216-233-8
• MDL Number: MFCD00006477
• PubChem SID: 24852808; 162241685
• PubChem CID: 73736

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0210521
• LogD (pH = 7.4): 1.0210521
• Log P: 1.0210521
• Molar Refractivity: 33.089 cm^3
• Polarizability: 12.03149 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102 °C/10 mmHg(lit.)
• Flash Point: 206.6 °F; 97 °C
• Density: 0.951 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.47(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C6H10N2

DETAILS

Sigma Aldrich - 213837

Packaging
5 g in glass bottle
Application
Reactant for: Cycloaddition reactions1 Ring-expansion reactions of tungsten complexes2 N-CN bond cleavage3 Retro-Diels-Alder reactions4 Regioselective electrochemical α-methoxylation5 Synthesis of de-O-chloroacetylation reagents6