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

• ChemBase ID: 245529
• Molecular Formular: C8H7BrN4
• Molecular Mass: 239.07198
• Monoisotopic Mass: 237.98540824
• SMILES: n1nc(n[nH]1)Cc1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1Cc1n[nH]nn1
• InChI: InChI=1S/C8H7BrN4/c9-7-4-2-1-3-6(7)5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)
• InChIKey: OHKVLTFPPVHLMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 193813-85-3
• MDL Number: MFCD06739097
• PubChem SID: 164301439
• PubChem CID: 18694072

CALCULATED PROPERTIES

• Acid pKa: 7.2607045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.679881
• LogD (pH = 7.4): 2.3274133
• Log P: 2.6871397
• Molar Refractivity: 54.9782 cm^3
• Polarizability: 19.635416 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.477

Product Information

• Purity: 95%; 98%