5-(3-bromo-4-fluorophenyl)-2H-1,2,3,4-tetrazole

• ChemBase ID: 812724
• Molecular Formular: C7H4BrFN4
• Molecular Mass: 243.0358632
• Monoisotopic Mass: 241.96033637
• SMILES: n1[nH]nnc1c1cc(c(cc1)F)Br
• Canonical SMILES: Fc1ccc(cc1Br)c1n[nH]nn1
• InChI: InChI=1S/C7H4BrFN4/c8-5-3-4(1-2-6(5)9)7-10-12-13-11-7/h1-3H,(H,10,11,12,13)
• InChIKey: PTGKEXZJIQANKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-bromo-4-fluorophenyl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(3-bromo-4-fluorophenyl)-2H-1,2,3,4-tetrazole
• Synonyms: 5-(3-BROMO-4-FLUORO-PHENYL)-2H-TETRAZOLE

Database IDs

• CAS Number: 874784-10-8

CALCULATED PROPERTIES

• Acid pKa: 7.4729886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8668654
• LogD (pH = 7.4): 2.6154678
• Log P: 2.8713326
• Molar Refractivity: 61.2594 cm^3
• Polarizability: 18.381214 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%