2-chloro-5-(chloromethyl)pyrazine

• ChemBase ID: 802292
• Molecular Formular: C5H4Cl2N2
• Molecular Mass: 163.00466
• Monoisotopic Mass: 161.9751535
• SMILES: c1c(ncc(n1)CCl)Cl
• Canonical SMILES: ClCc1cnc(cn1)Cl
• InChI: InChI=1S/C5H4Cl2N2/c6-1-4-2-9-5(7)3-8-4/h2-3H,1H2
• InChIKey: DDANOIXIDZPEDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(chloromethyl)pyrazine
• IUPAC Traditional name: 2-chloro-5-(chloromethyl)pyrazine
• Synonyms: 2-CHLORO-5-(CHLOROMETHYL)PYRAZINE

Database IDs

• CAS Number: 105985-21-5

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: 14.24897 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%