2-chloro-3-fluoropyridine-4-carbaldehyde

• ChemBase ID: 53694
• Molecular Formular: C6H3ClFNO
• Molecular Mass: 159.5455232
• Monoisotopic Mass: 158.98871962
• SMILES: c1cnc(c(c1C=O)F)Cl
• Canonical SMILES: O=Cc1ccnc(c1F)Cl
• InChI: InChI=1S/C6H3ClFNO/c7-6-5(8)4(3-10)1-2-9-6/h1-3H
• InChIKey: RWSUDYQQHLWWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-fluoropyridine-4-carbaldehyde
• IUPAC Traditional name: 2-chloro-3-fluoropyridine-4-carbaldehyde
• Synonyms: 2-Chloro-3-fluoropyridine-4-carboxaldehyde; 2-Chloro-3-fluoropyridine-4-carboxaldehyde; 2-Chloro-3-fluoro-4-formylpyridine; 2-Chloro-3-fluoroisonicotinaldehyde

Database IDs

• CAS Number: 329794-28-7
• MDL Number: MFCD04972388
• PubChem SID: 162058457
• PubChem CID: 2763160

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4349995
• LogD (pH = 7.4): 1.4349995
• Log P: 1.4349995
• Molar Refractivity: 36.5676 cm^3
• Polarizability: 13.126991 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82°C/9mm

Safety Information

• Storage Warning: IRRITANT; Irritant/Moisture Sensitive/Air Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%