2-amino-6-(trifluoromethyl)benzoic acid

• ChemBase ID: 10243
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: c1ccc(c(c1C(F)(F)F)C(=O)O)N
• Canonical SMILES: OC(=O)c1c(N)cccc1C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)4-2-1-3-5(12)6(4)7(13)14/h1-3H,12H2,(H,13,14)
• InChIKey: XZBQDBWIRHIZGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-amino-6-(trifluoromethyl)benzoic acid
• Synonyms: 6-(Trifluoromethyl)anthranilic acid; 2-Carboxy-3-(trifluoromethyl)aniline; 3-Amino-2-carboxybenzotrifluoride; 2-Amino-6-trifluoromethylbenzoic acid; 2-Amino-6-(trifluoromethyl)benzoic acid; 2-Amino-6-(trifluoromethyl)benzoic acid; 2-氨基-6-(三氟甲基)苯甲酸

Database IDs

• CAS Number: 314-46-5
• MDL Number: MFCD01569538
• PubChem SID: 160973550
• PubChem CID: 2778508

CALCULATED PROPERTIES

• Acid pKa: 3.9735456
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.62267876
• LogD (pH = 7.4): -0.9330219
• Log P: 2.3297513
• Molar Refractivity: 43.9883 cm^3
• Polarizability: 15.214322 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >200°C(sub); 130-132.5°C; 130-133°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 98%