2-chloro-5-fluoropyridine-3-carbaldehyde

• ChemBase ID: 23772
• Molecular Formular: C6H3ClFNO
• Molecular Mass: 159.5455232
• Monoisotopic Mass: 158.98871962
• SMILES: c1(cnc(c(c1)C=O)Cl)F
• Canonical SMILES: O=Cc1cc(F)cnc1Cl
• InChI: InChI=1S/C6H3ClFNO/c7-6-4(3-10)1-5(8)2-9-6/h1-3H
• InChIKey: IMQFWCDQEAIYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoropyridine-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-5-fluoropyridine-3-carbaldehyde
• Synonyms: 2-Chloro-5-fluoro-pyridine-3-carbaldehyde; 2-Chloro-5-fluoro-pyridine-3-carbaldehyde; 2-CHLORO-5-FLUOROPYRIDINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 851484-95-2
• MDL Number: MFCD03095247
• PubChem SID: 160987079
• PubChem CID: 24229202

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: 13.110619 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: 97%; 98%
• Empirical Formula (Hill Notation): C6H3ClFNO

DETAILS

Sigma Aldrich - ADE000400

Other Notes
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