2,6-DIMETHOXY-3-NITROBENZOIC ACID

The 2,6-Dimethoxy-3-nitro-benzoic acid, with CAS registry number 55776-17-5, has the systematic name of 2,6-dimethoxy-3-nitrobenzoic acid. Besides this, it is also called benzoic acid, 2,6-dimethoxy-3-nitro-. And the chemical formula of this chemical is C₉H₉NO₆. What's more, its EINECS is 259-814-1.

Physical properties of 2,6-Dimethoxy-3-nitro-benzoic acid: (1)ACD/LogP: 0.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.34; (4)ACD/LogD (pH 7.4): -2.18; (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: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 90.58 Å²; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 53.08 cm³; (15)Molar Volume: 161.8 cm³; (16)Polarizability: 21.04×10^-24cm³; (17)Surface Tension: 53.7 dyne/cm; (18)Density: 1.403 g/cm³; (19)Flash Point: 208.2 °C; (20)Enthalpy of Vaporization: 71.11 kJ/mol; (21)Boiling Point: 420.7 °C at 760 mmHg; (22)Vapour Pressure: 7.92E-08 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 2,6-Dimethoxy-3-nitro-benzoic acid irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccc(OC)c(C(=O)O)c1OC
(2)InChI: InChI=1/C9H9NO6/c1-15-6-4-3-5(10(13)14)8(16-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)
(3)InChIKey: YIKBQFPTPKEFSM-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C9H9NO6/c1-15-6-4-3-5(10(13)14)8(16-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)
(5)Std. InChIKey: YIKBQFPTPKEFSM-UHFFFAOYSA-N