ethyl 2-amino-4-(trifluoromethyl)benzoate

• ChemBase ID: 70446
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: C(=O)(c1c(cc(cc1)C(F)(F)F)N)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C10H10F3NO2/c1-2-16-9(15)7-4-3-6(5-8(7)14)10(11,12)13/h3-5H,2,14H2,1H3
• InChIKey: RJKBQTRDYFUQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(trifluoromethyl)benzoate
• IUPAC Traditional name: ethyl 2-amino-4-(trifluoromethyl)benzoate
• Synonyms: Ethyl 2-amino-4-trifluoromethylbenzoate

Database IDs

• CAS Number: 65568-55-0
• MDL Number: MFCD08274771
• PubChem SID: 162036162
• PubChem CID: 12800885

CALCULATED PROPERTIES

• Acid pKa: 18.472153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.032435
• LogD (pH = 7.4): 3.032453
• Log P: 3.0324533
• Molar Refractivity: 53.506 cm^3
• Polarizability: 18.995995 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%