5-(trifluoromethyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 34607
• Molecular Formular: C3H2F3N3O
• Molecular Mass: 153.0626896
• Monoisotopic Mass: 153.01499636
• SMILES: n1nc(oc1C(F)(F)F)N
• Canonical SMILES: FC(c1nnc(o1)N)(F)F
• InChI: InChI=1S/C3H2F3N3O/c4-3(5,6)1-8-9-2(7)10-1/h(H2,7,9)
• InChIKey: VMBAPDLMDFSJBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(trifluoromethyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(Trifluoromethyl)-1,3,4-oxadiazol-2-amine; 5-(Trifluoromethyl)-1,3,4-oxadiazol-2-amine; 2-Amino-5-(trifluoromethyl)-1,3,4-oxadiazole; 2-Amino-5-(trifluoromethyl)-1,3,4-oxadiazole; 2-氨基-5-(三氟甲基)-1,3,4-噁二唑

Database IDs

• CAS Number: 768-29-6
• MDL Number: MFCD08062581
• PubChem SID: 160997914
• PubChem CID: 522630

CALCULATED PROPERTIES

• Acid pKa: 11.197803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.065402135
• LogD (pH = 7.4): 0.06533791
• Log P: 0.06540296
• Molar Refractivity: 26.6082 cm^3
• Polarizability: 8.544188 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-160 °C
• Partition Coefficient: 1.19876

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C3H2F3N3O

DETAILS

Sigma Aldrich - 718130

Packaging
1 g in glass bottle