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

• ChemBase ID: 97829
• Molecular Formular: C7H4BrFN2
• Molecular Mass: 215.0224632
• Monoisotopic Mass: 213.95418836
• SMILES: n1c[nH]c2c1c(cc(c2)F)Br
• Canonical SMILES: Fc1cc(Br)c2c(c1)[nH]cn2
• InChI: InChI=1S/C7H4BrFN2/c8-5-1-4(9)2-6-7(5)11-3-10-6/h1-3H,(H,10,11)
• InChIKey: MGODHAPVAQOGMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-bromo-6-fluoro-1H-1,3-benzodiazole
• Synonyms: 4-Bromo-6-fluoro-1H-benzimidazole

Database IDs

• MDL Number: MFCD15071663
• PubChem SID: 162084368
• PubChem CID: 52987862

CALCULATED PROPERTIES

• Acid pKa: 11.550601
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0277817
• LogD (pH = 7.4): 2.1686912
• Log P: 2.1709585
• Molar Refractivity: 42.8077 cm^3
• Polarizability: 17.185762 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-143°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive