4-amino-3-(trifluoromethoxy)benzoic acid

• ChemBase ID: 93896
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: O(c1c(ccc(c1)C(=O)O)N)C(F)(F)F
• Canonical SMILES: Nc1ccc(cc1OC(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H6F3NO3/c9-8(10,11)15-6-3-4(7(13)14)1-2-5(6)12/h1-3H,12H2,(H,13,14)
• InChIKey: IXJFWBNYFTWBOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 4-amino-3-(trifluoromethoxy)benzoic acid
• Synonyms: 4-Amino-3-(trifluoromethoxy)benzoic acid; 4-Amino-3-trifluoromethoxybenzoic acid; 4-Carboxy-2-(trifluoromethoxy)aniline; 4-Amino-3-(trifluoromethoxy)benzoic acid 97%; 4-amino-3-(trifluoromethoxy)benzoic acid; 4-氨基-3-(三氟甲氧基)苯甲酸

Database IDs

• CAS Number: 175278-22-5
• MDL Number: MFCD00205143
• PubChem SID: 162080551
• PubChem CID: 2735951

CALCULATED PROPERTIES

• Acid pKa: 4.494414
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1796527
• LogD (pH = 7.4): -0.5870915
• Log P: 2.2330143
• Molar Refractivity: 41.0849 cm^3
• Polarizability: 16.020777 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-173°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%