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

• ChemBase ID: 118495
• Molecular Formular: C8H7BrN4
• Molecular Mass: 239.07198
• Monoisotopic Mass: 237.98540824
• SMILES: n1(nnnc1)c1c(cc(cc1)C)Br
• Canonical SMILES: Cc1ccc(c(c1)Br)n1cnnn1
• InChI: InChI=1S/C8H7BrN4/c1-6-2-3-8(7(9)4-6)13-5-10-11-12-13/h2-5H,1H3
• InChIKey: IJJKMRHRDNBCOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00606197
• PubChem SID: 162102797
• PubChem CID: 825627

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: 20.263302 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+%