ethyl 1-(trifluoromethyl)cyclopropane-1-carboxylate

• ChemBase ID: 289917
• Molecular Formular: C7H9F3O2
• Molecular Mass: 182.1403696
• Monoisotopic Mass: 182.05546419
• SMILES: O=C(C1(C(F)(F)F)CC1)OCC
• Canonical SMILES: CCOC(=O)C1(CC1)C(F)(F)F
• InChI: InChI=1S/C7H9F3O2/c1-2-12-5(11)6(3-4-6)7(8,9)10/h2-4H2,1H3
• InChIKey: XKNRIQDQYMPZKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(trifluoromethyl)cyclopropane-1-carboxylate
• IUPAC Traditional name: ethyl 1-(trifluoromethyl)cyclopropane-1-carboxylate
• Synonyms: Ethyl 1-(trifluoromethyl)cyclopropanecarboxylate

Database IDs

• CAS Number: 139229-57-5
• PubChem SID: 180675448
• PubChem CID: 14996286

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9795939
• LogD (pH = 7.4): 1.9795939
• Log P: 1.9795939
• Molar Refractivity: 34.9941 cm^3
• Polarizability: 13.294289 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%