61719-86-6

Basic information

• Product Name: 4-nitro-7,9-bis(trichloromethyl)-8,10-dioxabicyclo[4.4.0]deca-2,4,11-t riene
• Synonyms: 4-nitro-7,9-bis(trichloromethyl)-8,10-dioxabicyclo[4.4.0]deca-2,4,11-t riene
• CAS NO: 61719-86-6
• Molecular Formula: C₁₀H₅Cl₆NO₄
• Molecular Weight: 415.869
• Mol File: 61719-86-6.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 468.4°Cat760mmHg
• Flash Point: 237.1°C
• Appearance: /
• Density: 1.792g/cm³
• Vapor Pressure: 1.69E-08mmHg at 25°C
• Refractive Index: 1.617
• CAS DataBase Reference: 4-nitro-7,9-bis(trichloromethyl)-8,10-dioxabicyclo[4.4.0]deca-2,4,11-t riene(CAS DataBase Reference)
• NIST Chemistry Reference: 4-nitro-7,9-bis(trichloromethyl)-8,10-dioxabicyclo[4.4.0]deca-2,4,11-t riene(61719-86-6)
• EPA Substance Registry System: 4-nitro-7,9-bis(trichloromethyl)-8,10-dioxabicyclo[4.4.0]deca-2,4,11-t riene(61719-86-6)

Safety Data

• Hazardous Substances Data: 61719-86-6(Hazardous Substances Data)

Usage

InChI:InChI=1/C10H5Cl6NO4/c11-9(12,13)7-5-3-4(17(18)19)1-2-6(5)20-8(21-7)10(14,15)16/h1-3,7-8H

Upstream product

• 100-02-7 4-nitro-phenol 
• 302-17-0 chloral hydrate 

Downstream Products

• 67-66-3 chloroform 
• 57148-23-9 2-ethoxy-5-nitro-benzoic acid 
• 122-51-0 orthoformic acid triethyl ester 

Relevant articles and documents

Structures of Some Derivatives of Chloral. An X-Ray and NQR Study

Crystal structures of the stable and metastable phases of 2,4-bis(trichloromethyl)-benzo-1,3-dioxine-6-carboxylic acid (TMB-COOH) and 2,4-bis(trichloromethyl)-benzo-1,3-dioxine-6-amine (TMB-NH2) were determined at room temperature.Crystal data are as follows; TMB-COOH (stable): monoclinic, space group C52h-P21/n, a = (1052.6 +/- 0.2) pm, b = (2582.2 +/- 0.4) pm, c = (598.7 +/- 0.3) pm, β = 99.86 deg +/- 0.02 deg, R = 0.053; TMB-COOH (metastable): monoclinic, space group C52h-P21/c, a = (577.5 +/- 0.5) pm, b = (2087.2 +/- 1.1) pm, c = (1318.6 +/- 0.7) pm, β = 91.98 deg +/- 0.06 deg, R = 0.098; TMB-NH2: orthorhombic, space group C92ν-Pna21, a = (2539.0 +/- 0.2) pm, b = (1005.1 +/- 0.1) pm, c = (566.7 +/- 0.1) pm, R = 0.048.Disorder of hydrogen atom in the O-H***O hydrogen bond system was found for (1005.1 +/- 0.1) pm, c = (566.7 +/- 0.1) pm, R = 0.048.Disorder of hydrogen atom in the O-H***O hydrogen bond system was found for the cyclic dimers of TMB-COOH in both phases.Judging from the molecular structures determined, chloral hydrate and 4-substituted phenols seem to react in a stereospecific way to give a single conformer found in these crystals.The 35Cl NQR spectra of TMB-COOH, TMB-NH2 and related compounds were measured in the range 77 /= T/K /= 400.The temperature dependence of the NQR spectra showed that the potential barrier hindering the reorientation of the group is considerably different for the two nonequivalent CCl3 groups in a molecule.Atom-atom potential calculations based on the crystal data showed that the difference is of intermolecular nature.The NQR frequencies calculated from the orbital populations obtained by the CNDO/2 MO method are consistent with the observed one. - Keywords: Crystal Structure / Spectroscopy, Nuclear Quadrupole Resonance