ethyl 2-diazo-3,3,3-trifluoropropanoate

• ChemBase ID: 812444
• Molecular Formular: C5H5F3N2O2
• Molecular Mass: 182.1006096
• Monoisotopic Mass: 182.03031207
• SMILES: C(=O)(C(=[N+]=[N-])C(F)(F)F)OCC
• Canonical SMILES: CCOC(=O)C(=[N+]=[N-])C(F)(F)F
• InChI: InChI=1S/C5H5F3N2O2/c1-2-12-4(11)3(10-9)5(6,7)8/h2H2,1H3
• InChIKey: GXFLKLPWJHICEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-diazo-3,3,3-trifluoropropanoate
• IUPAC Traditional name: ethyl 2-diazo-3,3,3-trifluoropropanoate
• Synonyms: ETHYL 2-DIAZO-3,3,3-TRIFLUORO-PROPIONATE

Database IDs

• CAS Number: 59733-95-8

CALCULATED PROPERTIES

• Acid pKa: 8.016272
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4255926
• LogD (pH = 7.4): 0.40590397
• Log P: 0.4258973
• Molar Refractivity: 31.2176 cm^3
• Polarizability: 11.882513 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%