2-chloro-6-methylpyrazine

• ChemBase ID: 65792
• Molecular Formular: C5H5ClN2
• Molecular Mass: 128.5596
• Monoisotopic Mass: 128.01412585
• SMILES: Clc1nc(cnc1)C
• Canonical SMILES: Cc1cncc(n1)Cl
• InChI: InChI=1S/C5H5ClN2/c1-4-2-7-3-5(6)8-4/h2-3H,1H3
• InChIKey: CKUVSPQGYLELRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methylpyrazine
• IUPAC Traditional name: 2-chloro-6-methyl-pyrazine; 2-chloro-6-methylpyrazine
• Synonyms: 2-Chloro-6-methylpyrazine; 2-Chloro-6-methyl-1,4-diazine; 2-Chloro-6-methylpyrazine 97%

Database IDs

• CAS Number: 38557-71-0
• MDL Number: MFCD00055032
• PubChem SID: 162031531
• PubChem CID: 7170095

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.49349222
• LogD (pH = 7.4): 0.49349296
• Log P: 0.493493
• Molar Refractivity: 32.2018 cm^3
• Polarizability: 12.277773 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%