2-(chloromethyl)pyrazine

• ChemBase ID: 63214
• Molecular Formular: C5H5ClN2
• Molecular Mass: 128.5596
• Monoisotopic Mass: 128.01412585
• SMILES: n1ccncc1CCl
• Canonical SMILES: ClCc1cnccn1
• InChI: InChI=1S/C5H5ClN2/c6-3-5-4-7-1-2-8-5/h1-2,4H,3H2
• InChIKey: GFHPSQFCHUIFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)pyrazine
• IUPAC Traditional name: 2-(chloromethyl)pyrazine
• Synonyms: 2-(Chloromethyl)pyrazine

Database IDs

• CAS Number: 39204-47-2
• MDL Number: MFCD10697790
• PubChem SID: 162028953
• PubChem CID: 170169

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.20661207
• LogD (pH = 7.4): 0.20661491
• Log P: 0.20661494
• Molar Refractivity: 31.0889 cm^3
• Polarizability: 12.225669 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%; 98%