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

• ChemBase ID: 97311
• Molecular Formular: C8H5F3N4O
• Molecular Mass: 230.1467096
• Monoisotopic Mass: 230.04154546
• SMILES: n1nnc(c2cc(ccc2)OC(F)(F)F)[nH]1
• Canonical SMILES: FC(Oc1cccc(c1)c1[nH]nnn1)(F)F
• InChI: InChI=1S/C8H5F3N4O/c9-8(10,11)16-6-3-1-2-5(4-6)7-12-14-15-13-7/h1-4H,(H,12,13,14,15)
• InChIKey: YKYWVXHVSVSQOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(trifluoromethoxy)phenyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[3-(trifluoromethoxy)phenyl]-1H-1,2,3,4-tetrazole
• Synonyms: 5-[3-(Trifluoromethoxy)phenyl]-1H-tetrazole 97%; 5-(3-Trifluoromethoxyphenyl)-1H-tetrazole; 5-(3-三氟甲氧基苯基)-1H-四唑

Database IDs

• CAS Number: 216144-09-1
• MDL Number: MFCD01075683
• PubChem SID: 162083921
• PubChem CID: 2777350

CALCULATED PROPERTIES

• Acid pKa: 4.2616525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5754645
• LogD (pH = 7.4): 1.0855873
• Log P: 2.6849174
• Molar Refractivity: 56.4905 cm^3
• Polarizability: 17.711823 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-159°C; 156-159°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%