methyl 2-amino-3-chloro-5-(trifluoromethoxy)benzoate

• ChemBase ID: 289873
• Molecular Formular: C9H7ClF3NO3
• Molecular Mass: 269.6049896
• Monoisotopic Mass: 269.00665543
• SMILES: O=C(OC)c1cc(OC(F)(F)F)cc(Cl)c1N
• Canonical SMILES: COC(=O)c1cc(cc(c1N)Cl)OC(F)(F)F
• InChI: InChI=1S/C9H7ClF3NO3/c1-16-8(15)5-2-4(17-9(11,12)13)3-6(10)7(5)14/h2-3H,14H2,1H3
• InChIKey: FLUHLRSUIMWSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-chloro-5-(trifluoromethoxy)benzoate
• IUPAC Traditional name: methyl 2-amino-3-chloro-5-(trifluoromethoxy)benzoate
• Synonyms: Methyl 2-amino-3-chloro-5-(trifluoromethoxy)benzoate

Database IDs

• CAS Number: 1003708-08-4
• PubChem SID: 180675404
• PubChem CID: 45073609

CALCULATED PROPERTIES

• Acid pKa: 17.138659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8329425
• LogD (pH = 7.4): 3.832953
• Log P: 3.832953
• Molar Refractivity: 50.6588 cm^3
• Polarizability: 20.020653 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%