1-(2-bromophenyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 245813
• Molecular Formular: C7H5BrN4
• Molecular Mass: 225.0454
• Monoisotopic Mass: 223.96975818
• SMILES: n1(nnnc1)c1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1n1cnnn1
• InChI: InChI=1S/C7H5BrN4/c8-6-3-1-2-4-7(6)12-5-9-10-11-12/h1-5H
• InChIKey: JIIHTZCRHRSTDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-(2-bromophenyl)-1,2,3,4-tetrazole
• Synonyms: 1-(2-bromophenyl)-1H-1,2,3,4-tetrazole

Database IDs

• MDL Number: MFCD00606893
• PubChem SID: 164301723
• PubChem CID: 702063

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7794228
• LogD (pH = 7.4): 1.7794228
• Log P: 1.7794228
• Molar Refractivity: 50.6157 cm^3
• Polarizability: 18.525003 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.431

Product Information

• Purity: 95%