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

• ChemBase ID: 269445
• Molecular Formular: C8H6BrClN4
• Molecular Mass: 273.51704
• Monoisotopic Mass: 271.94643589
• SMILES: n1(c(nnn1)CCl)c1c(Br)cccc1
• Canonical SMILES: ClCc1nnnn1c1ccccc1Br
• InChI: InChI=1S/C8H6BrClN4/c9-6-3-1-2-4-7(6)14-8(5-10)11-12-13-14/h1-4H,5H2
• InChIKey: GARANGMNWQXXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11134286
• PubChem SID: 164325355
• PubChem CID: 43134793

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4398313
• LogD (pH = 7.4): 2.4398313
• Log P: 2.4398313
• Molar Refractivity: 59.8096 cm^3
• Polarizability: 22.262774 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 1.693

Product Information

• Purity: 95%