2-(2-bromoethyl)-5-phenyl-2H-1,2,3,4-tetrazole

• ChemBase ID: 235140
• Molecular Formular: C9H9BrN4
• Molecular Mass: 253.09856
• Monoisotopic Mass: 252.00105831
• SMILES: n1c(nnn1CCBr)c1ccccc1
• Canonical SMILES: BrCCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C9H9BrN4/c10-6-7-14-12-9(11-13-14)8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: XOCAAYIAVZTWLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11129317
• PubChem SID: 164291050
• PubChem CID: 28379900

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9717252
• LogD (pH = 7.4): 2.9717252
• Log P: 2.9717252
• Molar Refractivity: 80.963 cm^3
• Polarizability: 21.977413 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.413

Product Information

• Purity: 95%