CAS No.5327-44-6,3,5-DINITROANISOLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5327-44-6
Name:	3,5-DINITROANISOLE

Formula:	C₇H₆N₂O₅
Molecular Weight:	198.135
Synonyms:	Anisole,3,5-dinitro- (6CI,7CI,8CI);3,5-Dinitroanisole;NSC 3331;
Density:	1.444 g/cm³
Melting Point:	105.5 °C
Boiling Point:	342.6 °C at 760 mmHg
Flash Point:	175 °C
Appearance:	colorless needle crystal
PSA:	100.87000
LogP:	2.55800

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Specification

This chemical is called 3,5-Dinitroanisole, and its IUPAC name is 1-methoxy-3,5-dinitrobenzene. With the molecular formula of C₇H₆N₂O₅, its molecular weight is 198.13. The CAS registry number of this chemical is 5327-44-6, and its product category is Aromatic Ethers. In addition, this chemical is colorless needle crystal, and it's soluble in benzene and acetone, slightly soluble in ethanol and hot water.

Other characteristics of the 3,5-Dinitroanisole can be summarised as followings: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.14; (4)ACD/LogD (pH 7.4): 2.14; (5)ACD/BCF (pH 5.5): 24.9; (6)ACD/BCF (pH 7.4): 24.9; (7)ACD/KOC (pH 5.5): 347.55; (8)ACD/KOC (pH 7.4): 347.55; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 100.87 Å²; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 46.02 cm³; (15)Molar Volume: 137.1 cm³; (16)Polarizability: 18.24×10^-24cm³; (17)Surface Tension: 55.8 dyne/cm; (18)Density: 1.444 g/cm³; (19)Flash Point: 175 °C; (20)Enthalpy of Vaporization: 56.32 kJ/mol; (21)Boiling Point: 342.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000148 mmHg at 25°C.

Uses of this chemical: The 3-methoxy-5-nitro-aniline could be obtained by the reactant of 3,5-Dinitroanisole, the reagents of sodium bicarbonate, sodium sulfide nonahydrate and methanol. The yield is 73 %. This reaction should be taken for 30 minutes, and the other condition is heating.

You can still convert the following datas into molecular structure:
1.SMILES: [O-][N+](=O)c1cc(OC)cc([N+]([O-])=O)c1
2.InChI: InChI=1/C7H6N2O5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3
3.InChIKey: OTMLGCBMOMNGCV-UHFFFAOYAQ

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD	intraperitoneal	> 500mg/kg (500mg/kg)		"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 52, 1954.