CAS No.328-80-3,3-NITRO-5-(TRIFLUOROMETHYL)BENZOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	328-80-3
Name:	3-NITRO-5-(TRIFLUOROMETHYL)BENZOIC ACID
Article Data:	13

Formula:	C₈H₄F₃NO₄
Molecular Weight:	235.119
Synonyms:	m-Toluicacid, a,a,a-trifluoro-5-nitro- (7CI,8CI);5-Trifluoromethyl-3-nitrobenzoic acid;
EINECS:	-0
Density:	1.596 g/cm³
Melting Point:	128 °C
Boiling Point:	309.86 °C at 760 mmHg
Flash Point:	141.198 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	83.12000
LogP:	2.83500

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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