ethyl 4-amino-3-(trifluoromethoxy)benzoate

• ChemBase ID: 71361
• Molecular Formular: C10H10F3NO3
• Molecular Mass: 249.1865096
• Monoisotopic Mass: 249.06127785
• SMILES: C(=O)(c1cc(c(cc1)N)OC(F)(F)F)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)OC(F)(F)F)N
• InChI: InChI=1S/C10H10F3NO3/c1-2-16-9(15)6-3-4-7(14)8(5-6)17-10(11,12)13/h3-5H,2,14H2,1H3
• InChIKey: SRDSPOINRBCMRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-3-(trifluoromethoxy)benzoate
• IUPAC Traditional name: ethyl 4-amino-3-(trifluoromethoxy)benzoate
• Synonyms: Ethyl 4-amino-3-(trifluoromethoxy)benzoate

Database IDs

• CAS Number: 1260742-02-6
• MDL Number: MFCD15527570
• PubChem SID: 162036951
• PubChem CID: 53419483

CALCULATED PROPERTIES

• Acid pKa: 18.901962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9355679
• LogD (pH = 7.4): 2.9357145
• Log P: 2.9357164
• Molar Refractivity: 50.6026 cm^3
• Polarizability: 19.787735 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 98%