5-[2-(trifluoromethyl)phenyl]-2H-1,2,3,4-tetrazole

• ChemBase ID: 796217
• Molecular Formular: C8H5F3N4
• Molecular Mass: 214.1473096
• Monoisotopic Mass: 214.04663084
• SMILES: n1[nH]nnc1c1c(cccc1)C(F)(F)F
• Canonical SMILES: FC(c1ccccc1c1n[nH]nn1)(F)F
• InChI: InChI=1S/C8H5F3N4/c9-8(10,11)6-4-2-1-3-5(6)7-12-14-15-13-7/h1-4H,(H,12,13,14,15)
• InChIKey: TXJPDNSMRRSOGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(trifluoromethyl)phenyl]-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[2-(trifluoromethyl)phenyl]-2H-1,2,3,4-tetrazole
• Synonyms: 2H-Tetrazole, 5-[2-(trifluoromethyl)phenyl]-

Database IDs

• CAS Number: 719274-67-6

CALCULATED PROPERTIES

• Acid pKa: 7.296139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8242457
• LogD (pH = 7.4): 2.490123
• Log P: 2.83094
• Molar Refractivity: 59.3939 cm^3
• Polarizability: 16.916729 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%