| Identification | More | [Name]
2-Nitro-4-trifluoromethylbenzoic acid | [CAS]
320-94-5 | [Synonyms]
2-NITRO-4-(TRIFLUOROMETHYL)BENZOIC ACID
2-NITRO-4-(TRIFLUOROMETHYL)BENZOIC ACID METHYL ESTER
2-NITRO-ALPHA,ALPHA,ALPHA-TRIFLUORO-P-TOLUIC ACID
2-NITRO-ALPHA,ALPHA,ALPHA-TRIFLUOR-P-TOLUIC ACID
2NTF-BOA
BUTTPARK 24\10-94
METHYL 2-NITRO-4-(TRIFLUOROMETHYL)BENZOATE
RARECHEM AL BO 0289
2-nitro-α,α,α-trifluor-p-toluic acid
2-Nitro-4-(trifluoromethyl)benzoic acid 97%
Methyl 2-nitro-4-(trifluoromethyl)benzoate 99+%
2-Nitro-4-(trifluoromethyl)benzoicacid97%
4-(Trifluoromethyl)-2-nitrobenzoic acid | [Molecular Formula]
C8H4F3NO4 | [MDL Number]
MFCD08282772 | [Molecular Weight]
235.12 | [MOL File]
320-94-5.mol |
| Chemical Properties | Back Directory | [Melting point ]
134-138 °C(lit.)
| [Boiling point ]
306.6±42.0 °C(Predicted) | [density ]
1.596±0.06 g/cm3(Predicted) | [storage temp. ]
Sealed in dry,Room Temperature | [solubility ]
DMSO, Methanol | [form ]
Crystalline Powder | [pka]
1.70±0.25(Predicted) | [color ]
Pale yellow | [BRN ]
1985588 | [InChI]
1S/C8H4F3NO4/c9-8(10,11)4-1-2-5(7(13)14)6(3-4)12(15)16/h1-3H,(H,13,14) | [InChIKey]
MYSAXQPTXWKDPQ-UHFFFAOYSA-N | [SMILES]
OC(=O)c1ccc(cc1[N+]([O-])=O)C(F)(F)F | [CAS DataBase Reference]
320-94-5(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 .
S37/39:Wear suitable gloves and eye/face protection . | [WGK Germany ]
3
| [Hazard Note ]
Irritant | [HazardClass ]
IRRITANT | [HS Code ]
29163990 | [Storage Class]
11 - Combustible Solids | [Hazard Classifications]
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| Hazard Information | Back Directory | [Chemical Properties]
Off-White to Pale Yellow Solid | [Uses]
2-Nitro-4-(trifluoromethyl)benzoic Acid (cas# 320-94-5) is a compound useful in organic synthesis. | [Synthesis]
Example 2 a) Synthesis of 2-nitro-4-trifluoromethylbenzoic acid: 11.97 g (63 mmol) of 4-trifluoromethylbenzoic acid was slowly added in batches to 48 mL of concentrated nitric acid (100%) at room temperature. Subsequently, the reaction mixture was heated to reflux for 1 h. After completion of the reaction, it was cooled to room temperature and slowly poured into about 600 g of ice. After stirring the mixture for 1 hour, the precipitate was collected by filtration and washed with 1 L of water. The filtrate was extracted with 300 mL of dichloromethane (CH2Cl2), the organic phase was combined with the precipitate and dried over anhydrous sodium sulfate (Na2SO4). The solvent was removed by distillation under reduced pressure and the residue was recrystallized by dissolving in 1 L of diisopropyl ether (DIP) and adding 2 L of heptane (HEP) at 68 °C, followed by slow cooling of the solution to room temperature. The crystalline product was washed with 1 L of heptane and dried under reduced pressure to give 7.1 g (48% yield) of 2-nitro-4-trifluoromethylbenzoic acid with a melting point of 136 °C - 138 °C. | [References]
[1] Patent: US2005/124681, 2005, A1. Location in patent: Page/Page column 16 |
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