4-amino-3-(trifluoromethyl)benzoic acid

• ChemBase ID: 13697
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: c1c(c(cc(c1)C(=O)O)C(F)(F)F)N
• Canonical SMILES: OC(=O)c1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)5-3-4(7(13)14)1-2-6(5)12/h1-3H,12H2,(H,13,14)
• InChIKey: NPPPORJZPNJXNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 4-amino-3-(trifluoromethyl)benzoic acid
• Synonyms: 4-Amino-α,α,α-trifluoro-m-toluic Acid; 4-Amino-5-trifluoromethylbenzoic Acid; 4-Amino-3-(trifluoromethyl)benzoic acid; 4-Amino-3-(trifluoromethyl)benzoic acid; 4-氨基-3-(三氟甲基)苯甲酸

Database IDs

• CAS Number: 400-70-6; 400-76-0
• MDL Number: MFCD03407960
• PubChem SID: 160977004
• PubChem CID: 3254286

CALCULATED PROPERTIES

• Acid pKa: 4.6026354
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7311861
• LogD (pH = 7.4): -1.0448282
• Log P: 1.6797513
• Molar Refractivity: 43.9883 cm^3
• Polarizability: 15.212415 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methaniol
• Apperance: White Solid
• Melting Point: 204-206°C; 204-206°C
• Density: 1.489

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant/Air Sensitive
• 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%