2-chloro-3-fluoropyridine-4-carbaldehyde hydrate

• ChemBase ID: 99392
• Molecular Formular: C6H5ClFNO2
• Molecular Mass: 177.5608032
• Monoisotopic Mass: 176.99928431
• SMILES: n1c(c(c(cc1)C=O)F)Cl.O
• Canonical SMILES: O=Cc1ccnc(c1F)Cl.O
• InChI: InChI=1S/C6H3ClFNO.H2O/c7-6-5(8)4(3-10)1-2-9-6;/h1-3H;1H2
• InChIKey: HLMKXEOYZMLNJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-fluoropyridine-4-carbaldehyde hydrate
• IUPAC Traditional name: 2-chloro-3-fluoropyridine-4-carbaldehyde hydrate
• Synonyms: 2-Chloro-3-fluoropyridine-4-carboxaldehyde hydrate; 2-CHLORO-3-FLUORO-4-FORMYLPYRIDINE HYDRATE

Database IDs

• CAS Number: 329794-28-7
• MDL Number: MFCD06657826
• PubChem SID: 162085660
• PubChem CID: 45933765

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

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%