methyl 4-amino-3-(trifluoromethyl)benzoate

• ChemBase ID: 289208
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: O=C(OC)c1ccc(N)c(C(F)(F)F)c1
• Canonical SMILES: COC(=O)c1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C9H8F3NO2/c1-15-8(14)5-2-3-7(13)6(4-5)9(10,11)12/h2-4H,13H2,1H3
• InChIKey: CLKBQIFUKHNMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 4-amino-3-(trifluoromethyl)benzoate
• Synonyms: Methyl 4-amino-3-(trifluoromethyl)benzoate

Database IDs

• CAS Number: 167760-75-0
• PubChem SID: 180674739
• PubChem CID: 25067388

CALCULATED PROPERTIES

• Acid pKa: 18.30583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0256362
• LogD (pH = 7.4): 2.0256453
• Log P: 2.0256453
• Molar Refractivity: 48.7574 cm^3
• Polarizability: 17.206665 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%