pyrazine-2-carbonitrile

• ChemBase ID: 70078
• Molecular Formular: C5H3N3
• Molecular Mass: 105.09742
• Monoisotopic Mass: 105.03269711
• SMILES: c1(cnccn1)C#N
• Canonical SMILES: c1nccnc1C#N
• InChI: InChI=1S/C5H3N3/c6-3-5-4-7-1-2-8-5/h1-2,4H
• InChIKey: PMSVVUSIPKHUMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazine-2-carbonitrile
• IUPAC Traditional name: cyanopyrazine
• Synonyms: Pyrazinecarbonitrile; 2-CYANO PYRAZINE; Pyrazine-2-carbonitrile; Pyrazinecarbonitrile; 2-Cyanopyrazine; Pyrazine-2-carbonitrile; 2-CYANOPYRAZINE; 2-氰基吡嗪; 吡嗪-2-腈

Database IDs

• CAS Number: 19847-12-2
• EC Number: 243-369-5
• MDL Number: MFCD00049361
• Beilstein Number: 110008
• PubChem SID: 24861682; 162035803
• PubChem CID: 73172

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.22015253
• LogD (pH = 7.4): -0.22015253
• Log P: -0.22015253
• Molar Refractivity: 27.0938 cm^3
• Polarizability: 10.385644 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18-20°C; 20°C
• Boiling Point: 87 °C/6 mmHg(lit.); 87°C/6mm; 90-93°C/15mm
• Flash Point: 206.6 °F; 96°C(204°F); 97 °C
• Density: 1.174; 1.174 g/mL at 25 °C(lit.)
• Refractive Index: 1.5360; n20/D 1.534(lit.)

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36; 9-23-26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97+%; 98%; 99%
• Empirical Formula (Hill Notation): C5H3N3

DETAILS

MP Biomedicals - 05202445

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 349496

Packaging
10, 50 g in glass bottle