3-chloropyridine-2-carbaldehyde

• ChemBase ID: 89547
• Molecular Formular: C6H4ClNO
• Molecular Mass: 141.55506
• Monoisotopic Mass: 140.99814143
• SMILES: n1c(c(ccc1)Cl)C=O
• Canonical SMILES: O=Cc1ncccc1Cl
• InChI: InChI=1S/C6H4ClNO/c7-5-2-1-3-8-6(5)4-9/h1-4H
• InChIKey: QXNVCYJXFQPEKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropyridine-2-carbaldehyde
• IUPAC Traditional name: 3-chloropyridine-2-carbaldehyde
• Synonyms: 3-Chloropicolinaldehyde; 3-Chloro-2-formylpyridine; 3-Chloropyridine-2-carboxaldehyde

Database IDs

• CAS Number: 206181-90-0
• MDL Number: MFCD09991855
• PubChem SID: 162076424
• PubChem CID: 10749280

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.746524
• LogD (pH = 7.4): 1.7466618
• Log P: 1.7466636
• Molar Refractivity: 34.9047 cm^3
• Polarizability: 13.266484 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 95+%; 98%