2-amino-3-(trifluoromethoxy)benzoic acid

• ChemBase ID: 70466
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: C(=O)(c1c(c(ccc1)OC(F)(F)F)N)O
• Canonical SMILES: OC(=O)c1cccc(c1N)OC(F)(F)F
• InChI: InChI=1S/C8H6F3NO3/c9-8(10,11)15-5-3-1-2-4(6(5)12)7(13)14/h1-3H,12H2,(H,13,14)
• InChIKey: BQPQFVVEWXYRMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 2-amino-3-(trifluoromethoxy)benzoic acid
• Synonyms: 2-Amino-3-(trifluoromethoxy)benzoic acid; 3-(Trifluoromethoxy)anthranilic acid; 2-Carboxy-6-(trifluoromethoxy)aniline

Database IDs

• CAS Number: 561304-41-4
• MDL Number: MFCD08669644
• PubChem SID: 162036182
• PubChem CID: 11746172

CALCULATED PROPERTIES

• Acid pKa: 4.4735217
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7446202
• LogD (pH = 7.4): -0.005806356
• Log P: 2.8830144
• Molar Refractivity: 41.0849 cm^3
• Polarizability: 16.02245 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-101°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%