CAS No.616-69-3,3-NIRO-O-XYLENE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	616-69-3
Name:	3-NIRO-O-XYLENE
Article Data:	7

Formula:	C₈H₈N₂O₄
Molecular Weight:	196.163
Synonyms:	1,2-Dimethyl-3,5-dinitrobenzene;2,3-Dimethyl-1,5-dinitrobenzene;3,5-Dinitro-o-xylene;
Density:	1.346 g/cm³
Boiling Point:	334.9 °C at 760 mmHg
Flash Point:	165.6 °C
PSA:	91.64000
LogP:	3.16620

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Specification

The Benzene,1,2-dimethyl-3,5-dinitro-, with the CAS registry number 616-69-3, is also known as 2,3-Dimethyl-1,5-dinitrobenzene. This chemical's molecular formula is C₈H₈N₂O₄ and molecular weight is 196.16. What's more, its systematic name is 1,2-dimethyl-3,5-dinitrobenzene.

Physical properties of Benzene,1,2-dimethyl-3,5-dinitro- are: (1)ACD/LogP: 2.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.54; (4)ACD/LogD (pH 7.4): 2.54; (5)ACD/BCF (pH 5.5): 49.86; (6)ACD/BCF (pH 7.4): 49.86; (7)ACD/KOC (pH 5.5): 571.28; (8)ACD/KOC (pH 7.4): 571.28; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 91.64 Å²; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 48.99 cm³; (15)Molar Volume: 145.6 cm³; (16)Polarizability: 19.42×10^-24cm³; (17)Surface Tension: 53.2 dyne/cm; (18)Density: 1.346 g/cm³; (19)Flash Point: 165.6 °C; (20)Enthalpy of Vaporization: 55.5 kJ/mol; (21)Boiling Point: 334.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000241 mmHg at 25°C.

Preparation: this chemical can be prepared by acetic acid anhydride at the temperature of 35°C. This reaction will need reagent 2 percent sulfuric acid with the reaction time of 18 hours. The yield is about 82%.

Benzene,1,2-dimethyl-3,5-dinitro- can be prepared by acetic acid anhydride at the temperature of 35°C

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cc([N+]([O-])=O)cc(c1C)C
(2)Std. InChI: InChI=1S/C8H8N2O4/c1-5-3-7(9(11)12)4-8(6(5)2)10(13)14/h3-4H,1-2H3
(3)Std. InChIKey: FHCBGLKAGXVKHS-UHFFFAOYSA-N