2-METHYL-6-NITROBENZOIC ACID

The 2-Methyl-6-nitrobenzoic acid is an organic compound with the formula C₈H₇NO₄. The systematic name of this chemical is 2-methyl-6-nitrobenzoic acid. With the CAS registry number 13506-76-8, it is also named as 6-methyl-2-nitrobenzoic acid. The product's categories are Aromatic Carboxylic Acids; Amides; Anilides; Anhydrides & Salts. Besides, it is a light orange to yellow-brown crystalline powder, which should be stored in a closed cool and well-ventilated place.

Physical properties about 2-Methyl-6-nitrobenzoic acid are: (1)ACD/LogP: 2.02; (2)ACD/LogD (pH 5.5): -0.8; (3)ACD/LogD (pH 7.4): -1.13; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 72.12 Å²; (12)Index of Refraction: 1.6; (13)Molar Refractivity: 44.55 cm³; (14)Molar Volume: 130 cm³; (15)Polarizability: 17.66×10^-24cm³; (16)Surface Tension: 60.3 dyne/cm; (17)Density: 1.392 g/cm³; (18)Flash Point: 159.6 °C; (19)Enthalpy of Vaporization: 63.07 kJ/mol; (20)Boiling Point: 352.8 °C at 760 mmHg; (21)Vapour Pressure: 1.38E-05 mmHg at 25°C.

Uses of 2-Methyl-6-nitrobenzoic acid: it can be used to produce 2-methyl-6-nitro-benzoyl chloride by heating. It will need reagent thionyl chloride and solvent dimethylformamide with reaction time of 5 hours.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, do not breathe dust and avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(cccc1C)[N+]([O-])=O
(2)InChI: InChI=1/C8H7NO4/c1-5-3-2-4-6(9(12)13)7(5)8(10)11/h2-4H,1H3,(H,10,11)
(3)InChIKey: CCXSGQZMYLXTOI-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C8H7NO4/c1-5-3-2-4-6(9(12)13)7(5)8(10)11/h2-4H,1H3,(H,10,11)
(5)Std. InChIKey: CCXSGQZMYLXTOI-UHFFFAOYSA-N