2-chloro-3-(chloromethyl)pyrazine

• ChemBase ID: 69034
• Molecular Formular: C5H4Cl2N2
• Molecular Mass: 163.00466
• Monoisotopic Mass: 161.9751535
• SMILES: c1(c(nccn1)CCl)Cl
• Canonical SMILES: ClCc1nccnc1Cl
• InChI: InChI=1S/C5H4Cl2N2/c6-3-4-5(7)9-2-1-8-4/h1-2H,3H2
• InChIKey: YQGZWZWIEBRCJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(chloromethyl)pyrazine
• IUPAC Traditional name: 2-chloro-3-(chloromethyl)pyrazine
• Synonyms: 2-Chloro-3-(chloromethyl)pyrazine

Database IDs

• CAS Number: 45660-95-5
• MDL Number: MFCD15144508
• PubChem SID: 162034763
• PubChem CID: 21792405

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0308367
• LogD (pH = 7.4): 1.0308368
• Log P: 1.0308368
• Molar Refractivity: 36.955 cm^3
• Polarizability: 14.252939 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%