5-[3-(bromomethyl)phenyl]-2H-1,2,3,4-tetrazole

• ChemBase ID: 810783
• Molecular Formular: C8H7BrN4
• Molecular Mass: 239.07198
• Monoisotopic Mass: 237.98540824
• SMILES: n1[nH]nnc1c1cc(ccc1)CBr
• Canonical SMILES: BrCc1cccc(c1)c1n[nH]nn1
• InChI: InChI=1S/C8H7BrN4/c9-5-6-2-1-3-7(4-6)8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)
• InChIKey: JGPNPRHDYCYMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(bromomethyl)phenyl]-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[3-(bromomethyl)phenyl]-2H-1,2,3,4-tetrazole
• Synonyms: 5-(3-BROMOMETHYL-PHENYL)-2H-TETRAZOLE

CALCULATED PROPERTIES

• Acid pKa: 7.4630766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6626818
• LogD (pH = 7.4): 2.4070508
• Log P: 2.6672518
• Molar Refractivity: 66.2706 cm^3
• Polarizability: 20.234896 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%