2-amino-3-chloro-5-(trifluoromethoxy)benzoic acid

• ChemBase ID: 815460
• Molecular Formular: C8H5ClF3NO3
• Molecular Mass: 255.5784096
• Monoisotopic Mass: 254.99100537
• SMILES: c1(C(=O)O)c(c(cc(c1)OC(F)(F)F)Cl)N
• Canonical SMILES: OC(=O)c1cc(cc(c1N)Cl)OC(F)(F)F
• InChI: InChI=1S/C8H5ClF3NO3/c9-5-2-3(16-8(10,11)12)1-4(6(5)13)7(14)15/h1-2H,13H2,(H,14,15)
• InChIKey: NRMJHCLZNKONEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-chloro-5-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 2-amino-3-chloro-5-(trifluoromethoxy)benzoic acid
• Synonyms: 2-amino-3-chloro-5-(trifluoromethoxy)benzoic acid

Database IDs

• CAS Number: 433938-46-6

CALCULATED PROPERTIES

• Acid pKa: 4.233336
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1695344
• LogD (pH = 7.4): 0.45550898
• Log P: 3.487059
• Molar Refractivity: 45.8897 cm^3
• Polarizability: 18.04259 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%