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3-Nitro-5-(trifluoromethyl)benzoic acid

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Name

3-Nitro-5-(trifluoromethyl)benzoic acid

EINECS -0
CAS No. 328-80-3 Density 1.596 g/cm3
PSA 83.12000 LogP 2.83500
Solubility N/A Melting Point 128 °C
Formula C8H4F3NO4 Boiling Point 309.86 °C at 760 mmHg
Molecular Weight 235.119 Flash Point 141.198 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 328-80-3 (3-NITRO-5-(TRIFLUOROMETHYL)BENZOIC ACID) Hazard Symbols IrritantXi
Synonyms

m-Toluicacid, a,a,a-trifluoro-5-nitro- (7CI,8CI);5-Trifluoromethyl-3-nitrobenzoic acid;

Article Data 13

3-Nitro-5-(trifluoromethyl)benzoic acid Specification

The Benzoic acid,3-nitro-5-(trifluoromethyl)-, with the CAS registry number 328-80-3, is also known as 5-Trifluoromethyl-3-nitrobenzoic acid. It belongs to the product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic Acid. This chemical's molecular formula is C8H4F3NO4 and molecular weight is 235.12. What's more, its IUPAC name and systematic name are the same which is called 3-Nitro-5-(trifluoromethyl)benzoic acid.

Physical properties about Benzoic acid,3-nitro-5-(trifluoromethyl)-: (1)ACD/LogP: 2.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.61; (4)ACD/LogD (pH 7.4): -0.15; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.22; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 72.12 Å2; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 44.7 cm3; (15)Molar Volume: 147.3 cm3; (16)Surface Tension: 45.2 dyne/cm; (17)Density: 1.596 g/cm3; (18)Flash Point: 141.2 °C; (19)Enthalpy of Vaporization: 58.14 kJ/mol; (20)Boiling Point: 309.9 °C at 760 mmHg; (21)Vapour Pressure: 0.000268 mmHg at 25 °C; (22)Melting point: 128 °C.

Uses of Benzoic acid,3-nitro-5-(trifluoromethyl)-: it could be used to produce 3-Nitro-5-trifluoromethyl-benzaldehyde. The reaction occurs with reagent BH3*THF and solvent Tetrahydrofuran at temperature of 0-25°C. The yield is 72%.

 Benzoic acid,3-nitro-5-(trifluoromethyl)- could be used to produce 3-Nitro-5-trifluoromethyl-benzaldehyde

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing and gloves. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)c1cc(cc([N+]([O-])=O)c1)C(=O)O
(2) InChI: InChI=1/C8H4F3NO4/c9-8(10,11)5-1-4(7(13)14)2-6(3-5)12(15)16/h1-3H,(H,13,14)
(3) InChIKey: ODCLHXGXGFBBTA-UHFFFAOYAM

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