ChemicalBook > CAS DataBase List > 3-NITRO-4-(TRIFLUOROMETHYL)BENZOIC ACID

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

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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)

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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

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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.

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N-Bromosuccinimide Price

TRC

Product number: N565330
Product name: 3-Nitro-4-trifluoromethylbenzoicAcid
Packaging: 1g
Price: $55
Updated: 2021/12/16

AK Scientific

Product number: X2816
Product name: 3-Nitro-4-(trifluoromethyl)benzoicacid
Packaging: 5g
Price: $65
Updated: 2021/12/16

SynQuest Laboratories

Product number: 4854-3-34
Product name: 3-Nitro-4-(trifluoromethyl)benzoic acid
Purity: 97%
Packaging: 25g
Price: $135
Updated: 2021/12/16

Matrix Scientific

Product number: 009048
Product name: 3-Nitro-4-(trifluoromethyl)benzoic acid
Purity: 97%
Packaging: 25g
Price: $148
Updated: 2021/12/16

Apolloscientific

Product number: PC0553
Product name: 3-Nitro-4-(trifluoromethyl)benzoic acid
Packaging: 25g
Price: $169
Updated: 2021/12/16

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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

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3-NITRO-4-(TRIFLUOROMETHYL)BENZOIC ACID Suppliers

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View Lastest Price from 3-NITRO-4-(TRIFLUOROMETHYL)BENZOIC ACID manufacturers

Shaanxi Dideu Medichem Co. Ltd

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

Qingdao RENAS Polymer Material Co., Ltd.

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

Shaanxi Dideu New Materials Co. Ltd

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

116965-16-3, 3-NITRO-4-(TRIFLUOROMETHYL)BENZOIC ACIDRelated Search:

3NTF-BOA

3-NITRO-4-(TRIFLUOROMETHYL)BENZOIC ACID

4-(Trifluoromethyl)-3-nitrobenzoic acid

3-NITRO-4-(TRIFLUOROMETHYL)BENZOIC

5-Carboxy-2-(trifluoromethyl)nitrobenzene, 4-Carboxy-2-nitrobenzotrifluoride

Benzoic acid, 3-nitro-4-(trifluoromethyl)-

116965-16-3

Fluorine series

Benzoic acid