pyridine-4-carbonitrile

• ChemBase ID: 103145
• Molecular Formular: C6H4N2
• Molecular Mass: 104.10936
• Monoisotopic Mass: 104.03744814
• SMILES: N#Cc1ccncc1
• Canonical SMILES: N#Cc1ccncc1
• InChI: InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H
• InChIKey: GPHQHTOMRSGBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-4-carbonitrile
• IUPAC Traditional name: 4-cyanopyridine
• Synonyms: 4-Cyanopyridine; 4-Pyridinecarbonitrile; isonicotinonitrile; Pyridine-4-carbonitrile; 4-Cyanopyridine; Isonicotinonitrile; 4-Pyridinecarbonitrile; Isonicotinic acid nitrile; 4-CYANOPYRIDINE; 4-氰基吡啶; 异烟腈; 异烟酸腈; 4-吡啶甲腈; 4-氰基吡啶

Database IDs

• CAS Number: 100-48-1
• EC Number: 202-856-2
• MDL Number: MFCD00006417
• Beilstein Number: 107712
• PubChem SID: 162091271; 24893162
• PubChem CID: 7506

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6116605
• LogD (pH = 7.4): 0.6116695
• Log P: 0.6116696
• Molar Refractivity: 29.6227 cm^3
• Polarizability: 11.257855 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-79 °C(lit.); 76-80°C
• Boiling Point: 194-196°C
• Flash Point: 88°C(190°F)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 22-36
• Safety Statements: 26-36; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H302-H319
• GHS Precautionary statements: P280; P280F-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H4N2

DETAILS

MP Biomedicals - 02150741

Purity: 98%

MP Biomedicals - 05208728

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C95005

Packaging
100 g in poly bottle