pyridine-3-carbonitrile

• ChemBase ID: 103144
• Molecular Formular: C6H4N2
• Molecular Mass: 104.10936
• Monoisotopic Mass: 104.03744814
• SMILES: N#Cc1cccnc1
• Canonical SMILES: N#Cc1cccnc1
• InChI: InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
• InChIKey: GZPHSAQLYPIAIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-3-carbonitrile
• IUPAC Traditional name: 3-cyanopyridine
• Synonyms: 3-Cyanopyridine; 3-Pyridinecarbonitrile; Nicotinic acid nitrile; 3-Pyridinecarbonitrile; Nicotinonitrile; 3-CYANOPYRIDINE; Pyridine-3-carbonitrile; 3-Cyanopyridine; 3-氰基吡啶; 尼古丁腈; 烟酸腈; 3-吡啶甲腈; 3-氰基吡啶

Database IDs

• CAS Number: 100-54-9
• EC Number: 202-863-0
• MDL Number: MFCD00006372
• Beilstein Number: 107711
• PubChem SID: 24893001; 162090614
• PubChem CID: 79

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.61163896
• LogD (pH = 7.4): 0.6116692
• Log P: 0.6116696
• Molar Refractivity: 29.6227 cm^3
• Polarizability: 11.258977 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51°C; 48-52 °C(lit.)
• Boiling Point: 201 °C(lit.); 206-208°C
• Flash Point: 183.2 °F; 84 °C; 84°C(183°F)
• Density: 1.16

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: QT3030000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; R:22
• Safety Statements: 22-24/25; 26-36/37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Impurities: <2.5% acetone
• Empirical Formula (Hill Notation): C6H4N2

DETAILS

MP Biomedicals - 02150740

Crystalline
Purity: 98%

MP Biomedicals - 05213726

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C94807

Packaging
5, 100, 500 g in glass bottle

REFERENCES

• Can be used catalytically to promote epoxidation of alkenes with hydrogen peroxide, in the presence of Methyltrioxorhenium(VII), L18478: J. Org. Chem., 65, 8651 (2000).