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

• ChemBase ID: 118497
• Molecular Formular: C8H7BrN4
• Molecular Mass: 239.07198
• Monoisotopic Mass: 237.98540824
• SMILES: n1(nnnc1)c1cc(c(cc1)Br)C
• Canonical SMILES: Brc1ccc(cc1C)n1cnnn1
• InChI: InChI=1S/C8H7BrN4/c1-6-4-7(2-3-8(6)9)13-5-10-11-12-13/h2-5H,1H3
• InChIKey: RPAHKZZALPATFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09950477
• PubChem SID: 162103173
• PubChem CID: 24710662

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.292844
• LogD (pH = 7.4): 2.292844
• Log P: 2.292844
• Molar Refractivity: 55.6569 cm^3
• Polarizability: 20.257639 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.444

Product Information

• Purity: 95+%