2-chloro-5-fluoropyridine-4-carbaldehyde

• ChemBase ID: 69291
• Molecular Formular: C6H3ClFNO
• Molecular Mass: 159.5455232
• Monoisotopic Mass: 158.98871962
• SMILES: C(=O)c1c(cnc(c1)Cl)F
• Canonical SMILES: O=Cc1cc(Cl)ncc1F
• InChI: InChI=1S/C6H3ClFNO/c7-6-1-4(3-10)5(8)2-9-6/h1-3H
• InChIKey: SUXQRZZPWPDIIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoropyridine-4-carbaldehyde
• IUPAC Traditional name: 2-chloro-5-fluoropyridine-4-carbaldehyde
• Synonyms: 2-Chloro-5-fluoroisonicotinaldehyde; 2-CHLORO-5-FLUORO-4-FORMYLPYRIDINE

Database IDs

• CAS Number: 329794-28-7; 884494-54-6
• MDL Number: MFCD04972411
• PubChem SID: 162035018
• PubChem CID: 44754755

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: 13.099969 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%