azanyliumylidene trifluoroacetate

• ChemBase ID: 93918
• Molecular Formular: C2F3NO2
• Molecular Mass: 127.0221096
• Monoisotopic Mass: 126.98811291
• SMILES: FC(F)(F)C(=O)[O-].[N+]
• Canonical SMILES: [O-]C(=O)C(F)(F)F.[N+]
• InChI: InChI=1S/C2HF3O2.N/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1
• InChIKey: FVCLNMFKGBOYSX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: azanyliumylidene trifluoroacetate
• IUPAC Traditional name: azanyliumylidene trifluoroacetate
• Synonyms: Trifluoroacetic acid, ammonium salt; Ammonium 2,2,2-trifluoroethanoate; Ammonium trifluoroacetate 98%

Database IDs

• CAS Number: 3336-58-1
• MDL Number: MFCD00012615
• PubChem SID: 162080573
• PubChem CID: 71299604

CALCULATED PROPERTIES

• Acid pKa: 0.9503416
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.5809014
• LogD (pH = 7.4): -2.6199632
• Log P: 0.90898293
• Molar Refractivity: 24.491 cm^3
• Polarizability: 5.106112 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-125°C

Safety Information

• Storage Warning: Irritant/Hygroscopic/Store under Argon

DETAILS

Apollo Scientific Ltd - PC1113

Mass spec standard for HPLC/MS, Org. Mass. Spec., 187, 25, 1990