CAS No.736-30-1,Benzene,1,1'-(1,2-ethanediyl)bis[4-nitro- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	736-30-1
Name:	Benzene,1,1'-(1,2-ethanediyl)bis[4-nitro-
Article Data:	110

Formula:	C₁₄H₁₂N₂O₄
Molecular Weight:	272.26
Synonyms:	Bibenzyl,4,4'-dinitro- (6CI,7CI,8CI);1,1'-(1,2-Ethanediyl)bis[4-nitrobenzene];1,2-Bis(4-nitrophenyl)ethane;1,2-Bis(p-nitrophenyl)ethane;1,2-Ethanediylbis[4-nitrobenzene];4,4'-Dinitrobibenzyl;4,4'-Dinitrodibenzyl;4,4'-Dinitrodihydrostilbene;Bis(p-nitrobenzyl);NSC 60022;NSC 608;p,p'-Dinitrobibenzyl;p,p'-Dinitrodibenzyl;
EINECS:	212-001-5
Density:	1.317 g/cm³
Melting Point:	179-183 °C(lit.)
Boiling Point:	435 °C at 760 mmHg
Flash Point:	208.4 °C
Appearance:	solid
Hazard Symbols:	Xn
Risk Codes:	20/21/22
Safety:	36
PSA:	91.64000
LogP:	4.33460

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Specification

This chemical is called Benzene,1,1'-(1,2-ethanediyl)bis[4-nitro-, and its IUPAC name is 1-nitro-4-[2-(4-nitrophenyl)ethyl]benzene. With the molecular formula of C₁₄H₁₂N₂O₄, its molecular weight is 272.26. The CAS registry number of this chemical is 736-30-1. Additionally, this chemical is incompatible with strong oxidizing agents.

Other characteristics of the Benzene,1,1'-(1,2-ethanediyl)bis[4-nitro- can be summarised as followings: (1)ACD/LogP: 4.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.16; (4)ACD/LogD (pH 7.4): 4.16; (5)ACD/BCF (pH 5.5): 852.92; (6)ACD/BCF (pH 7.4): 852.92; (7)ACD/KOC (pH 5.5): 4360.58; (8)ACD/KOC (pH 7.4): 4360.58; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 91.64 Å²; (13)Index of Refraction: 1.628; (14)Molar Refractivity: 73.38 cm³; (15)Molar Volume: 206.6 cm³; (16)Polarizability: 29.09×10^-24cm³; (17)Surface Tension: 56.6 dyne/cm; (18)Density: 1.317 g/cm³; (19)Flash Point: 208.4 °C; (20)Enthalpy of Vaporization: 66.45 kJ/mol; (21)Boiling Point: 435 °C at 760 mmHg; (22)Vapour Pressure: 2.31E-07 mmHg at 25°C.

Production method of this chemical: The Benzene,1,1'-(1,2-ethanediyl)bis[4-nitro- could be obtained by the reactant of 1-methyl-4-nitro-benzene. This reaction needs the reagents of air oxygen, methanolic KOH-solution.

Uses of this chemical: The 4,4'-ethane-1,2-diyl-bis-aniline could be obtained by the reactant of Benzene,1,1'-(1,2-ethanediyl)bis[4-nitro-. This reaction needs the reagents of iron, aqueous HCl, acetic acid.

When you are using this chemical, please be cautious about it as the following: This chemical is harmful by inhalation, in contact with skin and if swallowed. Wear suitable protective clothing if you use it.

You can still convert the following datas into molecular structure:
1.SMILES: [O-][N+](=O)c1ccc(cc1)CCc2ccc(cc2)[N+]([O-])=O
2.InChI: InChI=1/C14H12N2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H,1-2H2
3.InChIKey: BSNKHEKTRWNNAC-UHFFFAOYAQ

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	> 1500mg/kg (1500mg/kg)		European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 10, Pg. 273, 1975.