4-chloropyridine-3-carbaldehyde

• ChemBase ID: 64789
• Molecular Formular: C6H4ClNO
• Molecular Mass: 141.55506
• Monoisotopic Mass: 140.99814143
• SMILES: c1cncc(c1Cl)C=O
• Canonical SMILES: O=Cc1cnccc1Cl
• InChI: InChI=1S/C6H4ClNO/c7-6-1-2-8-3-5(6)4-9/h1-4H
• InChIKey: DYRMBQRXOMOMNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyridine-3-carbaldehyde
• IUPAC Traditional name: 4-chloropyridine-3-carbaldehyde
• Synonyms: 4-Chloropyridine-3-carboxaldehyde; 4-Chloropyridine-3-carboxaldehyde; 4-Chloro-3-formylpyridine; 4-Chloronicotinaldehyde; 4-Chloro-3-formylpyridine

Database IDs

• CAS Number: 114077-82-6
• MDL Number: MFCD04112523
• PubChem SID: 162030528
• PubChem CID: 14046674

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0706578
• LogD (pH = 7.4): 1.072102
• Log P: 1.0721204
• Molar Refractivity: 35.2899 cm^3
• Polarizability: 13.251589 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; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%