| Identification | More | [Name]
3-Amino-5-(trifluoromethyl)benzoic acid | [CAS]
328-68-7 | [Synonyms]
3-AMINO-5-(TRIFLUOROMETHYL)BENZOIC ACID
BUTTPARK 25\01-23
3-Amino-5-(trifluoromethyl)benzoic acid 97%
3-AMINO-5-(TRIFLUOROEMTHYL)BENZOIC ACID
3-Amino-5-(trifluoromethyl)benzoicacid97% | [Molecular Formula]
C8H6F3NO2 | [MDL Number]
MFCD00236641 | [Molecular Weight]
205.13 | [MOL File]
328-68-7.mol |
| Chemical Properties | Back Directory | [Melting point ]
141-146 °C(lit.) | [Boiling point ]
331.9±42.0 °C(Predicted) | [density ]
1.489±0.06 g/cm3(Predicted) | [storage temp. ]
Keep in dark place,Inert atmosphere,Room temperature | [form ]
powder to crystal | [pka]
3.93±0.10(Predicted) | [color ]
Light yellow to Yellow to Orange | [Major Application]
peptide synthesis | [InChI]
1S/C8H6F3NO2/c9-8(10,11)5-1-4(7(13)14)2-6(12)3-5/h1-3H,12H2,(H,13,14) | [InChIKey]
WBTHOSZMTIPJLR-UHFFFAOYSA-N | [SMILES]
Nc1cc(cc(c1)C(F)(F)F)C(O)=O | [CAS DataBase Reference]
328-68-7(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing . | [RIDADR ]
UN 2811 6.1/PG 3
| [WGK Germany ]
3
| [RTECS ]
DD6205700
| [Hazard Note ]
Irritant | [HazardClass ]
IRRITANT | [HS Code ]
2934999090 | [Storage Class]
11 - Combustible Solids | [Hazard Classifications]
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| Hazard Information | Back Directory | [Uses]
peptide synthesis | [reaction suitability]
reaction type: solution phase peptide synthesis | [Synthesis]
The suspension formed by 3-nitro-5-(trifluoromethyl)benzoic acid (103 g x 2 batches) obtained in step 1 and 10% palladium-carbon catalyst (5.15 g x 2 batches) in ethanol (1500 mL x 2 batches) was placed under the atmosphere of hydrogen at 1 atmospheric pressure, and the reaction was stirred for 7 hours at room temperature. After completion of the reaction, the catalyst was removed by filtration and the filtrate was concentrated under reduced pressure to afford the target product 3-amino-5-(trifluoromethyl)benzoic acid (180 g, 100% yield) as a light yellow powder. The product was characterized by 1H-NMR (300 MHz, CDCl3): δ 4.00-6.00 (2H, broad peak), 7.10 (1H, single peak), 7.53 (1H, single peak), 7.72 (1H, single peak). | [References]
[1] Patent: US2008/275085, 2008, A1. Location in patent: Page/Page column 45
[2] Chemistry - A European Journal, 2017, vol. 23, # 52, p. 12758 - 12762
[3] Patent: US2007/213371, 2007, A1. Location in patent: Page/Page column 70
[4] Journal of the American Chemical Society, 2017, vol. 139, # 43, p. 15308 - 15311
[5] Patent: WO2004/29038, 2004, A1. Location in patent: Page 44 |
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