6-fluoro-1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase ID: 286871
• Molecular Formular: C8H5FN2O
• Molecular Mass: 164.1365032
• Monoisotopic Mass: 164.03859101
• SMILES: O=Cc1nc2ccc(F)cc2[nH]1
• Canonical SMILES: O=Cc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C8H5FN2O/c9-5-1-2-6-7(3-5)11-8(4-12)10-6/h1-4H,(H,10,11)
• InChIKey: XTQRRWMIWMTBDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1H-1,3-benzodiazole-2-carbaldehyde; 5-fluoro-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 5-fluoro-3H-1,3-benzodiazole-2-carbaldehyde; 5-fluoro-1H-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 6-Fluoro-1H-benzoimidazole-2-carbaldehyde; 5-FLUOROBENZIMIDAZOLE-2-CARBOXALDEHYDE

Database IDs

• CAS Number: 885280-34-2
• MDL Number: MFCD07778419
• PubChem SID: 180672402
• PubChem CID: 21286295

CALCULATED PROPERTIES

• Acid pKa: 9.260071
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7783381
• LogD (pH = 7.4): 1.7756947
• Log P: 1.7809459
• Molar Refractivity: 41.2329 cm^3
• Polarizability: 16.217154 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%