6-chloropyridazine-3-carbaldehyde

• ChemBase ID: 88406
• Molecular Formular: C5H3ClN2O
• Molecular Mass: 142.54312
• Monoisotopic Mass: 141.99339041
• SMILES: n1nc(ccc1Cl)C=O
• Canonical SMILES: Clc1ccc(nn1)C=O
• InChI: InChI=1S/C5H3ClN2O/c6-5-2-1-4(3-9)7-8-5/h1-3H
• InChIKey: YDHRPQYMQCOQQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyridazine-3-carbaldehyde
• IUPAC Traditional name: 6-chloropyridazine-3-carbaldehyde
• Synonyms: 6-Chloro-3-pyridazinecarboxaldehyde; 6-Chloro-3-formylpyridazine; 6-Chloropyridazine-3-carboxaldehyde

Database IDs

• CAS Number: 303085-53-2
• MDL Number: MFCD10698041
• PubChem SID: 162075364
• PubChem CID: 22336267

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.98707056
• LogD (pH = 7.4): 0.98707074
• Log P: 0.98707074
• Molar Refractivity: 35.8293 cm^3
• Polarizability: 12.4957695 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%