piperidine-4-carbonitrile

• ChemBase ID: 91775
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: N1CCC(CC1)C#N
• Canonical SMILES: N#CC1CCNCC1
• InChI: InChI=1S/C6H10N2/c7-5-6-1-3-8-4-2-6/h6,8H,1-4H2
• InChIKey: FSDNTQSJGHSJBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-4-carbonitrile
• IUPAC Traditional name: piperidine-4-carbonitrile
• Synonyms: 4-Cyanopiperidine; Piperidine-4-carbonitrile; 4-piperidinecarbonitrile; 4-Piperidinecarbonitrile; Isonipecotonitrile; 4-Cyanopiperidine; Piperidine-4-carbonitrile; 4-Cyanopiperidine; 4-氰基哌啶

Database IDs

• CAS Number: 4395-98-6
• MDL Number: MFCD05022468
• PubChem SID: 162078474
• PubChem CID: 138223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2031791
• LogD (pH = 7.4): -1.9718177
• Log P: -0.06181896
• Molar Refractivity: 32.0546 cm^3
• Polarizability: 12.41968 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellowish-Orangish Oil
• Boiling Point: 105-106°C/12mm; 226°C
• Flash Point: 91°C; 91°C(196°F)
• Density: 0.98; 0.987
• Refractive Index: 1.4755; 1.4760

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Moisture Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319-H335-H227
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 96%