pyridine-2,4-dicarbonitrile

• ChemBase ID: 87090
• Molecular Formular: C7H3N3
• Molecular Mass: 129.11882
• Monoisotopic Mass: 129.03269711
• SMILES: N#Cc1cc(ncc1)C#N
• Canonical SMILES: N#Cc1ccnc(c1)C#N
• InChI: InChI=1S/C7H3N3/c8-4-6-1-2-10-7(3-6)5-9/h1-3H
• InChIKey: HLAGQMFURMNTLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-2,4-dicarbonitrile
• IUPAC Traditional name: pyridine-2,4-dicarbonitrile
• Synonyms: pyridine-2,4-dicarbonitrile; 2,4-Dicyanopyridine; Pyridine-2,4-dicarbonitrile; 2,4-Pyridinedicarbonitrile; 吡啶-2,4-二腈

Database IDs

• CAS Number: 29181-50-8
• EC Number: 249-492-0
• MDL Number: MFCD00014627
• Beilstein Number: 115936
• PubChem SID: 24881733; 162074206
• PubChem CID: 120144

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8536161
• LogD (pH = 7.4): 0.8536161
• Log P: 0.8536161
• Molar Refractivity: 34.9723 cm^3
• Polarizability: 13.101017 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-92°C; 89-93 °C(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-37/38-41-43
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H3N3

DETAILS

Sigma Aldrich - 598046

Packaging
5 g in glass bottle