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

• ChemBase ID: 99629
• Molecular Formular: C8H5BrF3NO3
• Molecular Mass: 300.0294096
• Monoisotopic Mass: 298.94048969
• SMILES: O=C(c1c(c(cc(c1)OC(F)(F)F)Br)N)O
• Canonical SMILES: OC(=O)c1cc(cc(c1N)Br)OC(F)(F)F
• InChI: InChI=1S/C8H5BrF3NO3/c9-5-2-3(16-8(10,11)12)1-4(6(5)13)7(14)15/h1-2H,13H2,(H,14,15)
• InChIKey: QQAWRUJXYLTDOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03407438
• PubChem SID: 162085892
• PubChem CID: 26986030

CALCULATED PROPERTIES

• Acid pKa: 4.3018265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3768516
• LogD (pH = 7.4): 0.6525459
• Log P: 3.651767
• Molar Refractivity: 48.7077 cm^3
• Polarizability: 19.24205 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Air Sensitive