2-amino-5-(trifluoromethoxy)benzoic acid

• ChemBase ID: 94591
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: OC(=O)c1cc(ccc1N)OC(F)(F)F
• Canonical SMILES: OC(=O)c1cc(ccc1N)OC(F)(F)F
• InChI: InChI=1S/C8H6F3NO3/c9-8(10,11)15-4-1-2-6(12)5(3-4)7(13)14/h1-3H,12H2,(H,13,14)
• InChIKey: UXNGDCBPIGOZFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 2-amino-5-(trifluoromethoxy)benzoic acid
• Synonyms: 2-Amino-5-(trifluoromethoxy)benzoic acid; 5-(Trifluoromethoxy)anthranilic acid; 2-Amino-5-(trifluoromethoxy)benzoic acid 98%; 2-Amino-5-(trifluoromethoxy)benzoic acid; 2-氨基-5-(三氟甲氧基)苯甲酸

Database IDs

• CAS Number: 83265-56-9
• MDL Number: MFCD00176651
• PubChem SID: 162081245
• PubChem CID: 11085349

CALCULATED PROPERTIES

• Acid pKa: 4.6441746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7704737
• LogD (pH = 7.4): 0.027986858
• Log P: 2.8830144
• Molar Refractivity: 41.0849 cm^3
• Polarizability: 16.020664 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-142 °C; 140-142°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43; 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C8H6F3NO3

DETAILS

Sigma Aldrich - 682667

Packaging
1 g in glass bottle