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

• ChemBase ID: 42696
• Molecular Formular: C8H5F3N4
• Molecular Mass: 214.1473096
• Monoisotopic Mass: 214.04663084
• SMILES: c1(nn[nH]n1)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)c1n[nH]nn1)(F)F
• InChI: InChI=1S/C8H5F3N4/c9-8(10,11)6-3-1-2-5(4-6)7-12-14-15-13-7/h1-4H,(H,12,13,14,15)
• InChIKey: KWSLGOVYXMQPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(trifluoromethyl)phenyl]-2H-1,2,3,4-tetrazole; 5-[3-(trifluoromethyl)phenyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[3-(trifluoromethyl)phenyl]-2H-1,2,3,4-tetrazole; 5-[3-(trifluoromethyl)phenyl]-1H-1,2,3,4-tetrazole
• Synonyms: 5-[3-(Trifluoromethyl)phenyl]-2H-1,2,3,4-tetraazole; 5-[3-(Trifluoromethyl)phenyl]-2H-tetrazole; 5-[3-(Trifluoromethyl)phenyl]-1H-tetrazole; 5-[3-(Trifluoromethyl)phenyl]-1H-tetrazole 97%; 5-[3-(三氟甲基)苯基]-1H-四唑

Database IDs

• CAS Number: 92712-48-6
• EC Number: 000-000-0
• MDL Number: MFCD00068098
• PubChem SID: 162047459
• PubChem CID: 706933

CALCULATED PROPERTIES

• Acid pKa: 4.280681
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0345968
• LogD (pH = 7.4): 0.53287154
• Log P: 2.1316543
• Molar Refractivity: 59.3939 cm^3
• Polarizability: 16.916685 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-158°C; 156-158°C; 159 - 162 °C; 159-162°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: >95%; 98%