2,5-dichloropyrazine

• ChemBase ID: 64520
• Molecular Formular: C4H2Cl2N2
• Molecular Mass: 148.97808
• Monoisotopic Mass: 147.95950343
• SMILES: n1c(cnc(c1)Cl)Cl
• Canonical SMILES: Clc1ncc(nc1)Cl
• InChI: InChI=1S/C4H2Cl2N2/c5-3-1-7-4(6)2-8-3/h1-2H
• InChIKey: JVSDZAGCHKCSGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloropyrazine
• IUPAC Traditional name: pyrazine, 2,5-dichloro-
• Synonyms: 2,5-Dichloro-1,4-diazine; 2,5-Dichloropyrazine

Database IDs

• CAS Number: 19745-07-4
• MDL Number: MFCD04117886
• PubChem SID: 162030259
• PubChem CID: 336224

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: 12.553086 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%