5-(2-bromo-5-fluorophenyl)-2H-1,2,3,4-tetrazole

• ChemBase ID: 266833
• Molecular Formular: C7H4BrFN4
• Molecular Mass: 243.0358632
• Monoisotopic Mass: 241.96033637
• SMILES: c1(c2c(ccc(c2)F)Br)nn[nH]n1
• Canonical SMILES: Fc1ccc(c(c1)c1n[nH]nn1)Br
• InChI: InChI=1S/C7H4BrFN4/c8-6-2-1-4(9)3-5(6)7-10-12-13-11-7/h1-3H,(H,10,11,12,13)
• InChIKey: VPZYFHKSBYJOFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04035678
• PubChem SID: 164322743
• PubChem CID: 21069926

CALCULATED PROPERTIES

• Acid pKa: 7.2669115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8641763
• LogD (pH = 7.4): 2.5149624
• Log P: 2.8713326
• Molar Refractivity: 61.2594 cm^3
• Polarizability: 18.38217 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 2.351

Product Information

• Purity: 95%