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

• ChemBase ID: 118499
• Molecular Formular: C7H4BrFN4
• Molecular Mass: 243.0358632
• Monoisotopic Mass: 241.96033637
• SMILES: n1(nnnc1)c1c(cc(cc1)Br)F
• Canonical SMILES: Brc1ccc(c(c1)F)n1cnnn1
• InChI: InChI=1S/C7H4BrFN4/c8-5-1-2-7(6(9)3-5)13-4-10-11-12-13/h1-4H
• InChIKey: STLVTUYTSUKTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09934502
• PubChem SID: 162098069
• PubChem CID: 24695898

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9221246
• LogD (pH = 7.4): 1.9221247
• Log P: 1.9221247
• Molar Refractivity: 50.8321 cm^3
• Polarizability: 18.381218 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.299
• Hydrophobicity(logP): 2.202

Product Information

• Purity: 95%; 95+%