5-chloro-6-methylpyrazine-2,3-dicarbonitrile

• ChemBase ID: 274947
• Molecular Formular: C7H3ClN4
• Molecular Mass: 178.57852
• Monoisotopic Mass: 178.0046238
• SMILES: n1c(c(nc(c1Cl)C)C#N)C#N
• Canonical SMILES: N#Cc1nc(Cl)c(nc1C#N)C
• InChI: InChI=1S/C7H3ClN4/c1-4-7(8)12-6(3-10)5(2-9)11-4/h1H3
• InChIKey: FMSRCHYXAOIQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-methylpyrazine-2,3-dicarbonitrile
• IUPAC Traditional name: 5-chloro-6-methylpyrazine-2,3-dicarbonitrile
• Synonyms: 5-chloro-6-methylpyrazine-2,3-dicarbonitrile; 2-Chloro-5,6-dicyano-3-methylpyrazine

Database IDs

• MDL Number: MFCD18839023
• PubChem SID: 164330857
• PubChem CID: 12907198

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.977386
• LogD (pH = 7.4): 0.977386
• Log P: 0.977386
• Molar Refractivity: 42.901 cm^3
• Polarizability: 16.020329 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.29

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 95%; 97%