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

• ChemBase ID: 264543
• Molecular Formular: C8H7BrN4
• Molecular Mass: 239.07198
• Monoisotopic Mass: 237.98540824
• SMILES: n1(nnnc1C)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C8H7BrN4/c1-6-10-11-12-13(6)8-4-2-7(9)3-5-8/h2-5H,1H3
• InChIKey: ZFUIYWIAFBEXLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-(4-bromophenyl)-5-methyl-1,2,3,4-tetrazole
• Synonyms: 1-(4-bromophenyl)-5-methyl-1H-1,2,3,4-tetrazole

Database IDs

• MDL Number: MFCD07809310
• PubChem SID: 164320453
• PubChem CID: 43617302

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9024873
• LogD (pH = 7.4): 1.9024875
• Log P: 1.9024875
• Molar Refractivity: 55.0564 cm^3
• Polarizability: 20.254284 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 2.0

Product Information

• Purity: 95%