2-bromopyrazine

• ChemBase ID: 66534
• Molecular Formular: C4H3BrN2
• Molecular Mass: 158.98402
• Monoisotopic Mass: 157.94796011
• SMILES: c1(cnccn1)Br
• Canonical SMILES: Brc1cnccn1
• InChI: InChI=1S/C4H3BrN2/c5-4-3-6-1-2-7-4/h1-3H
• InChIKey: WGFCNCNTGOFBBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopyrazine
• IUPAC Traditional name: 2-bromopyrazine
• Synonyms: 2-Bromopyrazine

Database IDs

• CAS Number: 56423-63-3
• MDL Number: MFCD08275680
• PubChem SID: 162032272
• PubChem CID: 642800

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.512175
• LogD (pH = 7.4): 0.5121756
• Log P: 0.5121756
• Molar Refractivity: 30.2092 cm^3
• Polarizability: 11.558694 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/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%