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

• ChemBase ID: 45238
• Molecular Formular: C8H4F3N5O2
• Molecular Mass: 259.1448696
• Monoisotopic Mass: 259.03170905
• SMILES: c1(c2nn[nH]n2)c([N+](=O)[O-])cc(C(F)(F)F)cc1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1c1n[nH]nn1)C(F)(F)F
• InChI: InChI=1S/C8H4F3N5O2/c9-8(10,11)4-1-2-5(6(3-4)16(17)18)7-12-14-15-13-7/h1-3H,(H,12,13,14,15)
• InChIKey: RJVAVNPSWKHJEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13193116
• PubChem SID: 162050001
• PubChem CID: 45588071

CALCULATED PROPERTIES

• Acid pKa: 7.0588803
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7753403
• LogD (pH = 7.4): 2.3085713
• Log P: 2.786833
• Molar Refractivity: 66.7186 cm^3
• Polarizability: 19.073473 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60 °C; 58-60°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%