5-bromo-6-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 97899
• Molecular Formular: C7H4BrFN2
• Molecular Mass: 215.0224632
• Monoisotopic Mass: 213.95418836
• SMILES: [nH]1cnc2cc(c(cc12)F)Br
• Canonical SMILES: Brc1cc2nc[nH]c2cc1F
• InChI: InChI=1S/C7H4BrFN2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,(H,10,11)
• InChIKey: JNOXZOAZSLHRAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-bromo-6-fluoro-1H-1,3-benzodiazole
• Synonyms: 5-Bromo-6-fluoro-1H-benzimidazole

Database IDs

• CAS Number: 1008360-84-6
• PubChem SID: 162084401
• PubChem CID: 53216931

CALCULATED PROPERTIES

• Acid pKa: 11.773063
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8238751
• LogD (pH = 7.4): 2.1631043
• Log P: 2.1709585
• Molar Refractivity: 42.8077 cm^3
• Polarizability: 17.184187 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon