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

• ChemBase ID: 8239
• Molecular Formular: C8H5F3N4
• Molecular Mass: 214.1473096
• Monoisotopic Mass: 214.04663084
• SMILES: c1(ccc(cc1)C(F)(F)F)c1nnn[nH]1
• Canonical SMILES: FC(c1ccc(cc1)c1nnn[nH]1)(F)F
• InChI: InChI=1S/C8H5F3N4/c9-8(10,11)6-3-1-5(2-4-6)7-12-14-15-13-7/h1-4H,(H,12,13,14,15)
• InChIKey: CCVCHQBLMDMSNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2251-79-8
• MDL Number: MFCD06248886; MFCD00052525
• PubChem SID: 160971546
• PubChem CID: 342565

CALCULATED PROPERTIES

• Acid pKa: 7.4658666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8263993
• LogD (pH = 7.4): 2.5719647
• Log P: 2.83094
• Molar Refractivity: 59.3939 cm^3
• Polarizability: 16.911957 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226°C

Safety Information

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

Product Information

• Purity: 95%; 98%