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

• ChemBase ID: 117518
• Molecular Formular: C7H5BrN4
• Molecular Mass: 225.0454
• Monoisotopic Mass: 223.96975818
• SMILES: n1(nnnc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C7H5BrN4/c8-6-1-3-7(4-2-6)12-5-9-10-11-12/h1-5H
• InChIKey: SFMSAALWEDCZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57058-01-2
• MDL Number: MFCD00574232
• PubChem SID: 162102290
• PubChem CID: 560805

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: 18.516756 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Partition Coefficient: 1.111
• Hydrophobicity(logP): 2.031

Product Information

• Purity: 95%; 95+%