methyl 4-amino-3-(trifluoromethoxy)benzoate

• ChemBase ID: 71360
• Molecular Formular: C9H8F3NO3
• Molecular Mass: 235.1599296
• Monoisotopic Mass: 235.04562778
• SMILES: C(=O)(c1cc(c(cc1)N)OC(F)(F)F)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)OC(F)(F)F)N
• InChI: InChI=1S/C9H8F3NO3/c1-15-8(14)5-2-3-6(13)7(4-5)16-9(10,11)12/h2-4H,13H2,1H3
• InChIKey: VOZICRAZVBGCNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 457097-93-7
• MDL Number: MFCD15527567
• PubChem SID: 162036950
• PubChem CID: 53419671

CALCULATED PROPERTIES

• Acid pKa: 18.9072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5787735
• LogD (pH = 7.4): 2.5789068
• Log P: 2.5789084
• Molar Refractivity: 45.854 cm^3
• Polarizability: 18.005783 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 98%