3-NITRO-4-(TRIFLUOROMETHYL)BENZOIC ACID
- Product Name
- 3-NITRO-4-(TRIFLUOROMETHYL)BENZOIC ACID
- CAS No.
- 116965-16-3
- Chemical Name
- 3-NITRO-4-(TRIFLUOROMETHYL)BENZOIC ACID
- Synonyms
- 3NTF-BOA;3-NITRO-4-(TRIFLUOROMETHYL)BENZOIC;4-(Trifluoromethyl)-3-nitrobenzoic acid;3-NITRO-4-(TRIFLUOROMETHYL)BENZOIC ACID;Benzoic acid, 3-nitro-4-(trifluoromethyl)-;5-Carboxy-2-(trifluoromethyl)nitrobenzene, 4-Carboxy-2-nitrobenzotrifluoride
- CBNumber
- CB0693729
- Molecular Formula
- C8H4F3NO4
- Formula Weight
- 235.12
- MOL File
- 116965-16-3.mol
3-NITRO-4-(TRIFLUOROMETHYL)BENZOIC ACID Property
- Melting point:
- 169°C
- Boiling point:
- 330.0±42.0 °C(Predicted)
- Density
- 1.596
- storage temp.
- 2-8°C
- solubility
- Acetone (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 3.03±0.10(Predicted)
- color
- Yellow
- InChI
- InChI=1S/C8H4F3NO4/c9-8(10,11)5-2-1-4(7(13)14)3-6(5)12(15)16/h1-3H,(H,13,14)
- InChIKey
- NIWGMOJIGTUDFT-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(C(F)(F)F)C([N+]([O-])=O)=C1
- CAS DataBase Reference
- 116965-16-3(CAS DataBase Reference)
Safety
- Hazard Codes
- Xi
- Risk Statements
- 36/37/38
- Safety Statements
- 26-36/37/39
- Hazard Note
- Irritant
- HazardClass
- IRRITANT, IRRITANT-HARMFUL
- HS Code
- 2916399090
Hazard and Precautionary Statements (GHS)
- Symbol(GHS)
-
- Signal word
- Warning
- Hazard statements
-
H302Harmful if swallowed
H315Causes skin irritation
H319Causes serious eye irritation
H335May cause respiratory irritation
- Precautionary statements
-
P261Avoid breathing dust/fume/gas/mist/vapours/spray.
P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
N-Bromosuccinimide Price
- Product number
- N565330
- Product name
- 3-Nitro-4-trifluoromethylbenzoicAcid
- Packaging
- 1g
- Price
- $55
- Updated
- 2021/12/16
- Product number
- X2816
- Product name
- 3-Nitro-4-(trifluoromethyl)benzoicacid
- Packaging
- 5g
- Price
- $65
- Updated
- 2021/12/16
- Product number
- 4854-3-34
- Product name
- 3-Nitro-4-(trifluoromethyl)benzoic acid
- Purity
- 97%
- Packaging
- 25g
- Price
- $135
- Updated
- 2021/12/16
- Product number
- 009048
- Product name
- 3-Nitro-4-(trifluoromethyl)benzoic acid
- Purity
- 97%
- Packaging
- 25g
- Price
- $148
- Updated
- 2021/12/16
- Product number
- PC0553
- Product name
- 3-Nitro-4-(trifluoromethyl)benzoic acid
- Packaging
- 25g
- Price
- $169
- Updated
- 2021/12/16
3-NITRO-4-(TRIFLUOROMETHYL)BENZOIC ACID Chemical Properties,Usage,Production
Chemical Properties
white to light yellow crystal powder
Uses
3-Nitro-4-trifluoromethylbenzoic Acid is useful intermediate for the preparation of trifluoromethylated (benzoxazolyl)actinocins.
Synthesis
154057-13-3
107-06-2
116965-16-3
Step B Synthesis of 3-nitro-4-(trifluoromethyl)benzoic acid: To a rapidly stirred mixture containing 1.00 g (4.88 mmol) of 2-nitro-4-methylbenzotrifluoride (from Step A), 236 mg (0.732 mmol) of tetra-n-butylammonium bromide, 51 mg (0.244 mmol) of ruthenium trichloride hydrate, and 2 mL of 1,2-dichloroethane to which 5.8 mL (~22 mmol) of 13% aqueous sodium hypochlorite solution (~3.8 M) was added in five additions. At each addition of sodium hypochlorite solution, the pH of the reaction mixture was adjusted by the addition of 5N NaOH solution and maintained between 8.5 and 10.5. The next portion of sodium hypochlorite solution was added only after the pH had stabilized for about 5 minutes. The entire addition process took about 2 h. The final pH was 10.3. The reaction mixture was stirred overnight at 45 °C and then cooled to room temperature for two-phase separation. The aqueous phase was acidified to pH 3 with 20% sulfuric acid and subsequently extracted three times with ethyl acetate. The combined organic extracts were washed sequentially with water (3 times) and brine and then dried with anhydrous Na2SO4. The residue obtained by concentrating the organic phase was dissolved in 5% NaHCO3 aqueous solution and adjusted with 5% NaOH to pH 9. The aqueous phase was washed sequentially with dichloromethane (2 times) and ether. Subsequently, the aqueous phase was acidified to pH 3 with 20% sulfuric acid and extracted with ethyl acetate to afford 563 mg (49% yield) of the title compound as an off-white solid with a melting point of 156-158° C. TLC analytical conditions: 1:1 hexanes-EtOAc; Mass Spectrometry (EI) m/e 235 (M+); 200 MHz 1H NMR (CD3OD) δ 7.87 (d, J= 8Hz, 1H), 8.31 (d, J=8Hz, 1H), 8.45 (s, 1H).
References
[1] Patent: US5262412, 1993, A
3-NITRO-4-(TRIFLUOROMETHYL)BENZOIC ACID Preparation Products And Raw materials
Raw materials
Preparation Products
3-NITRO-4-(TRIFLUOROMETHYL)BENZOIC ACID Suppliers
- Tel
- --
- Fax
- --
- fcsd@cgco.co.jp
- Country
- Japan
- ProdList
- 194
- Advantage
- 75
View Lastest Price from 3-NITRO-4-(TRIFLUOROMETHYL)BENZOIC ACID manufacturers
- Product
- 3-NITRO-4-(TRIFLUOROMETHYL)BENZOIC ACID 116965-16-3
- Price
- US $1.00-4.00/KG
- Min. Order
- 1KG
- Purity
- 99%
- Supply Ability
- 200000KG
- Release date
- 2025-09-02
- Product
- 3-Nitro-4-(trifluoromethyl)benzoic acid 116965-16-3
- Price
- US $0.00/kg
- Min. Order
- 20kg
- Purity
- 99%
- Supply Ability
- 20 tons
- Release date
- 2024-10-14
- Product
- 3-NITRO-4-(TRIFLUOROMETHYL)BENZOIC ACID 116965-16-3
- Price
- US $0.00-0.00/KG
- Min. Order
- 1KG
- Purity
- 98.0%
- Supply Ability
- 10000KGS
- Release date
- 2025-03-19