3,6-dichloropyridine-2-carbaldehyde

• ChemBase ID: 51714
• Molecular Formular: C6H3Cl2NO
• Molecular Mass: 176.00012
• Monoisotopic Mass: 174.95916908
• SMILES: c1(ccc(c(n1)C=O)Cl)Cl
• Canonical SMILES: O=Cc1nc(Cl)ccc1Cl
• InChI: InChI=1S/C6H3Cl2NO/c7-4-1-2-6(8)9-5(4)3-10/h1-3H
• InChIKey: AXJGZYKXECWPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloropyridine-2-carbaldehyde
• IUPAC Traditional name: 3,6-dichloropyridine-2-carbaldehyde
• Synonyms: 3,6-Dichloropicolinaldehyde; 2,5-Dichloropyridine-6-carboxaldehyde; 3,6-Dichloro-2-formylpyridine; 3,6-Dichloropicolinaldehyde; 3,6-Dichloropyridine-2-carboxaldehyde

Database IDs

• CAS Number: 343781-53-3
• MDL Number: MFCD12963768
• PubChem SID: 162056477
• PubChem CID: 10821148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5708854
• LogD (pH = 7.4): 2.5708854
• Log P: 2.5708854
• Molar Refractivity: 40.7708 cm^3
• Polarizability: 15.27433 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 234°C
• Density: 1.489
• Refractive Index: 1.608

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 97%; 98%