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

• ChemBase ID: 291107
• Molecular Formular: C8H6BrFN2
• Molecular Mass: 229.0490432
• Monoisotopic Mass: 227.96983842
• SMILES: Cn1cnc2cc(Br)c(F)cc12
• Canonical SMILES: Brc1cc2ncn(c2cc1F)C
• InChI: InChI=1S/C8H6BrFN2/c1-12-4-11-7-2-5(9)6(10)3-8(7)12/h2-4H,1H3
• InChIKey: KTMVULBZDALTGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-fluoro-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-bromo-6-fluoro-1-methyl-1,3-benzodiazole
• Synonyms: 5-Bromo-6-fluoro-1-methyl-1H-benzo[d]imidazole

Database IDs

• CAS Number: 1311197-80-4
• MDL Number: MFCD19237194
• PubChem SID: 180676638
• PubChem CID: 54758741

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1111932
• LogD (pH = 7.4): 2.3889785
• Log P: 2.3946347
• Molar Refractivity: 47.7044 cm^3
• Polarizability: 18.91752 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%