pyridazine-3-carbonitrile

• ChemBase ID: 54677
• Molecular Formular: C5H3N3
• Molecular Mass: 105.09742
• Monoisotopic Mass: 105.03269711
• SMILES: c1(cccnn1)C#N
• Canonical SMILES: c1ccnnc1C#N
• InChI: InChI=1S/C5H3N3/c6-4-5-2-1-3-7-8-5/h1-3H
• InChIKey: PJESVVYWPFAJCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridazine-3-carbonitrile
• IUPAC Traditional name: pyridazine-3-carbonitrile
• Synonyms: Pyridazine-3-carbonitrile; 3-Cyanopyridazine; 3-Cyanopyridazine; 3-Cyano-1,2-diazine; Pyridazine-3-carbonitrile; 3-pyridazinecarbonitrile

Database IDs

• CAS Number: 53896-49-4
• MDL Number: MFCD09881239
• PubChem SID: 162059440
• PubChem CID: 13642940

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.017749928
• LogD (pH = 7.4): 0.01774995
• Log P: 0.017749952
• Molar Refractivity: 29.114 cm^3
• Polarizability: 10.393614 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45°C; 43-45°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%