2,6-dichloropyrazine

• ChemBase ID: 9382
• Molecular Formular: C4H2Cl2N2
• Molecular Mass: 148.97808
• Monoisotopic Mass: 147.95950343
• SMILES: c1(nc(cnc1)Cl)Cl
• Canonical SMILES: Clc1cncc(n1)Cl
• InChI: InChI=1S/C4H2Cl2N2/c5-3-1-7-2-4(6)8-3/h1-2H
• InChIKey: LSEAAPGIZCDEEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloropyrazine
• IUPAC Traditional name: 2-chloro-6-chloro-pyrazine
• Synonyms: 2,6-Dichloropyrazine; 2,6-Dichloropyrazine; 2,6-Dichlorpyrazin; m-Dichloropyrazine; 2,6-二氯吡嗪

Database IDs

• CAS Number: 4774-14-5
• EC Number: 225-316-8
• MDL Number: MFCD00006125
• Beilstein Number: 2439
• PubChem SID: 160972689; 24848055
• PubChem CID: 78504

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1863446
• LogD (pH = 7.4): 1.1863446
• Log P: 1.1863446
• Molar Refractivity: 33.4764 cm^3
• Polarizability: 12.56053 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol
• Apperance: White Powder
• Melting Point: 52-56°C; 53-56°C; 55-58 °C(lit.); 55-58°C
• Boiling Point: 57-58°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C4H2Cl2N2

DETAILS

Sigma Aldrich - 132497

Application
Used in a synthesis of oxacalixarenes containing nitrogen heterocycles.1
Packaging
1, 5, 25 g in glass bottle

Toronto Research Chemicals - D435825

2,6-Dichloropyrazine is used in the preparation of pyrazine and pyridine compounds as ATR kinase inhibitors.