3,5-dichloropyrazine-2-carbaldehyde

• ChemBase ID: 78534
• Molecular Formular: C5H2Cl2N2O
• Molecular Mass: 176.98818
• Monoisotopic Mass: 175.95441805
• SMILES: n1c(c(ncc1Cl)C=O)Cl
• Canonical SMILES: Clc1nc(Cl)cnc1C=O
• InChI: InChI=1S/C5H2Cl2N2O/c6-4-1-8-3(2-10)5(7)9-4/h1-2H
• InChIKey: MFMMFTVFMSLGAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloropyrazine-2-carbaldehyde
• IUPAC Traditional name: 3,5-dichloropyrazine-2-carbaldehyde
• Synonyms: 3,5-Dichloro-2-formylpyrazine; 3,5-Dichloropyrazine-2-carboxaldehyde; 3,5-DICHLOROPYRAZINE-2-CARBALDEHYDE

Database IDs

• CAS Number: 136866-27-8
• MDL Number: MFCD09864908
• PubChem SID: 162043297
• PubChem CID: 15696840

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5733901
• LogD (pH = 7.4): 1.5733901
• Log P: 1.5733901
• Molar Refractivity: 39.6752 cm^3
• Polarizability: 14.547066 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 98%