5-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 100661
• Molecular Formular: C7H5FN2
• Molecular Mass: 136.1264032
• Monoisotopic Mass: 136.04367639
• SMILES: n1c[nH]c2c1cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C7H5FN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)
• InChIKey: ZDSUKNAKOLBIPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-1H-1,3-benzodiazole
• Synonyms: 5-Fluorobenzimidazole; 5-Fluoro-1H-benzo[d]imidazole; 5-FLUORO-1H-BENZIMIDAZOLE

Database IDs

• CAS Number: 1977-72-6
• MDL Number: MFCD00792438
• PubChem SID: 162086938
• PubChem CID: 235698

CALCULATED PROPERTIES

• Acid pKa: 12.324326
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0143523
• LogD (pH = 7.4): 1.3926696
• Log P: 1.402206
• Molar Refractivity: 35.1849 cm^3
• Polarizability: 14.2895355 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%