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

• ChemBase ID: 810781
• Molecular Formular: C8H7BrN4
• Molecular Mass: 239.07198
• Monoisotopic Mass: 237.98540824
• SMILES: n1[nH]nnc1c1cc(c(cc1)C)Br
• Canonical SMILES: Cc1ccc(cc1Br)c1n[nH]nn1
• InChI: InChI=1S/C8H7BrN4/c1-5-2-3-6(4-7(5)9)8-10-12-13-11-8/h2-4H,1H3,(H,10,11,12,13)
• InChIKey: DDTMWVWPEPRPBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 326912-89-4

CALCULATED PROPERTIES

• Acid pKa: 7.48212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.219794
• LogD (pH = 7.4): 2.972253
• Log P: 3.2241688
• Molar Refractivity: 66.0842 cm^3
• Polarizability: 20.25761 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%