2-bromo-3-fluoropyridine-4-carbaldehyde hydrate

• ChemBase ID: 292012
• Molecular Formular: C6H5BrFNO2
• Molecular Mass: 222.0118032
• Monoisotopic Mass: 220.94876863
• SMILES: O=Cc1ccnc(Br)c1F.O
• Canonical SMILES: O=Cc1ccnc(c1F)Br.O
• InChI: InChI=1S/C6H3BrFNO.H2O/c7-6-5(8)4(3-10)1-2-9-6;/h1-3H;1H2
• InChIKey: FYISHJPSPNVIGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-fluoropyridine-4-carbaldehyde hydrate
• IUPAC Traditional name: 2-bromo-3-fluoropyridine-4-carbaldehyde hydrate
• Synonyms: 2-Bromo-3-fluoroisonicotinaldehyde hydrate

Database IDs

• CAS Number: 1227572-94-2
• MDL Number: MFCD16606504
• PubChem SID: 180677543
• PubChem CID: 54759107

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.5850523
• Log P: 1.5850523
• Molar Refractivity: 39.1665 cm^3
• Polarizability: 14.218134 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5850523

PROPERTIES

Product Information

• Purity: 95+%