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

• ChemBase ID: 52292
• Molecular Formular: C8H7BrN4
• Molecular Mass: 239.07198
• Monoisotopic Mass: 237.98540824
• SMILES: [nH]1nnnc1c1c(cc(cc1)Br)C
• Canonical SMILES: Brc1ccc(c(c1)C)c1nnn[nH]1
• InChI: InChI=1S/C8H7BrN4/c1-5-4-6(9)2-3-7(5)8-10-12-13-11-8/h2-4H,1H3,(H,10,11,12,13)
• InChIKey: VTGSBWSDRVPXSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromo-2-methylphenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(4-bromo-2-methylphenyl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-(4-Bromo-2-methylphenyl)-1H-tetrazole

Database IDs

• MDL Number: MFCD09025667
• PubChem SID: 162057055
• PubChem CID: 45040714

CALCULATED PROPERTIES

• Acid pKa: 4.297567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4500277
• LogD (pH = 7.4): 0.9377026
• Log P: 2.53598
• Molar Refractivity: 66.0842 cm^3
• Polarizability: 20.260653 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-188°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false