3,5-Dinitro-2-methylbenzoic acid

The Benzoic acid,2-methyl-3,5-dinitro-, with the CAS registry number 28169-46-2, is also known as o-Toluic acid, 3,5-dinitro-. It belongs to the product categories of Fine chemical & Intermediates; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organic acids; C8; Carbonyl Compounds; Carboxylic Acids. Its EINECS number is 248-880-7. This chemical's molecular formula is C₈H₆N₂O₆ and formula weight is 226.14. What's more, its IUPAC name is called 2-methyl-3,5-dinitrobenzoic acid. This chemical is light yellow fine crystalline powder.

Physical properties of Benzoic acid,2-methyl-3,5-dinitro-: (1)ACD/LogP: 2.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.67; (4)ACD/LogD (pH 7.4): -0.99; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.639; (13)Molar Refractivity: 51.09 cm³; (14)Molar Volume: 141.9 cm³; (15)Surface Tension: 75.2 dyne/cm; (16)Density: 1.593 g/cm³; (17)Melting Point: 205-207 °C(lit.); (18)Flash Point: 180.2 °C; (19)Enthalpy of Vaporization: 69.25 kJ/mol; (20)Boiling Point: 405.2 °C at 760 mmHg; (21)Vapour Pressure: 2.72E-07 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes and may cause damage to health. It is irritating to eyes, respiratory system and skin which is harmful if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])[N+](=O)[O-]
(2)InChI: InChI=1S/C8H6N2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)
(3)InChIKey: CDVNZMKTJIBBBV-UHFFFAOYSA-N