5-[(4-bromophenyl)methyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 274771
• Molecular Formular: C8H7BrN4
• Molecular Mass: 239.07198
• Monoisotopic Mass: 237.98540824
• SMILES: n1n[nH]c(n1)Cc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)Cc1nnn[nH]1
• InChI: InChI=1S/C8H7BrN4/c9-7-3-1-6(2-4-7)5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)
• InChIKey: WGIDQYGUQAPOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-bromophenyl)methyl]-1H-1,2,3,4-tetrazole; 5-[(4-bromophenyl)methyl]-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[(4-bromophenyl)methyl]-1H-1,2,3,4-tetrazole; 5-[(4-bromophenyl)methyl]-2H-1,2,3,4-tetrazole
• Synonyms: 5-[(4-bromophenyl)methyl]-1H-1,2,3,4-tetrazole; 5-(4-BROMO-BENZYL)-2H-TETRAZOLE

Database IDs

• CAS Number: 127152-64-1
• MDL Number: MFCD03618476
• PubChem SID: 164330681
• PubChem CID: 14888700

CALCULATED PROPERTIES

• Acid pKa: 7.2838945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6802554
• LogD (pH = 7.4): 2.3398578
• Log P: 2.6871397
• Molar Refractivity: 54.9782 cm^3
• Polarizability: 19.63389 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 2.467

Product Information

• Purity: 95%; 98%