Detail of "3958-57-4"

CAS Number:
3958-57-4
Name:
3-Nitrobenzyl bromide
Molecular Structure:
Formula:
C₇H₆BrNO₂
Molecular Weight:
216.03
Synonyms:
Toluene,a-bromo-m-nitro- (6CI,7CI,8CI);1-Bromomethyl-3-nitrobenzene;3-(Bromomethyl)-1-nitrobenzene;3-(Bromomethyl)nitrobenzene;NSC 66499;m-(Bromomethyl)nitrobenzene;m-Nitro-a-bromotoluene;m-Nitrobenzyl bromide;m-Nitrobenzylbromide;a-Bromo-3-nitrotoluene;a-Bromo-m-nitrotoluene;
EINECS:
223-557-3
Density:
1.652 g/cm₃
Melting Point:
58-59 °C(lit.)
Boiling Point:
300.9 °C at 760 mmHg
Flash Point:
135.8 °C
Solubility:
insoluble in water
Appearance:
Pale yellow crystalline solid
Hazard Symbols:
Risk Codes:
34-36/37
Safety:
26-27-28-36/37/39-45 Details
Transport Information:
UN 3261 8/PG 2

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Reference

Thermal stability of nitrobenzyl halogenides: Thermal stability of nitrobenzyl halogenides. Cardillo, Paolo; Girelli, Alberto (Stn. Sper. Combust., San Donato Milanese 20097, Italy). J. Chem. Eng. Data, 29(3), 348-51 (English) 1984. CODEN: JCEAAX. ISSN: 0021-9568. DOCUMENT TYPE: Journal CA Section: 59 (Air Pollution and Industrial Hygiene) Section cross-reference(s): 25, 50 After a violent explosion occurred during the drying of o-nitrobenzyl bromide [3958-60-9] in a chem. factory, the thermal stability of nitrobenzyl halogenide isomers was studied by conventional thermoanal. techniques (thermogravimetric and, differential scanning calorimetry) and by adiabatic calorimetry. All the nitrobenzyl halogenides tested decomp. exothermally with abundant gas evolution. Bromide derivs. are less stable than chlorides; ortho isomers are less stable than meta and para isomers, m-nitrobenzyl bromide [3958-57-4] is slightly less stable than its para-isomer [100-11-8], while p-nitrobenzyl chloride [100-14-1] is slightly less stable than its meta isomer [619-23-8].

Computational study of reactivity and transition structures in nucleophilic substitutions on benzyl bromides: Ruff, Ferenc; Farkas, Oedoen; Kucsman, Arpad (Department of Organic Chemistry, Institute of Chemistry, L. Eoetvoes University, Budapest 112, Hung.). European Journal of Organic Chemistry, (24), 5570-5580 (English) 2006 Wiley-VCH Verlag GmbH & Co. KGaA. CODEN: EJOCFK. ISSN: 1434-193X. DOCUMENT TYPE: Journal CA Section: 22 (Physical Organic Chemistry) DFT computations on the mechanisms of nucleophilic substitutions on benzyl bromides were performed and the calcd. activation parameters were compared with exptl. acquired data. In vacuo, the presence of electron-with-drawing (e-w) groups on the benzyl bromides accelerated the reactions and the calcd. DGG/DHG/DsG vs. s plots were linear, while in solvents there were breaks in the calcd. and measured DGG/DHG vs. s+ plots of the reactions between the benzyl bromides and Br-, both with electron-donating (e-d) and with e-w substituents accelerating the reactions. The calcd. DSG values appeared to be independent of the substituents. In solvents, the calcd. DGG/DHG/DSG vs.Several substances with their cas registry numbers 3958-57-4 and 108-89-4 may be metioned in this study. s+ plots for the reactions between benzyl bromides and pyridine were linear, whereas breaks were obsd. in the plots of the measured data. These reactions were promoted by e-d substituents, but the measured reactivities of substrates bearing e-w groups were higher than expected. No breaks in the DGG/DHG/DSG vs. s plots were obsd. when the substituents on the pyridine nucleophile were changed. The best agreement between the calcd. and measured values was obtained for the least solvent-dependent DGG parameter. The exptl. measured DSG and DHG data were influenced by the rearrangement of the solvent mols. The calcd. structural parameters of the transition states (TSs) varied linearly with the substituent consts., with loose and tight distorted trigonal-bipyramidal TSs being formed by benzyl bromides bearing e-d and e-w groups, resp. The reactions proceeded by SN2 mechanisms; only the transition structures were changed with the substituents and the media. .

Detail of "3958-57-4"

3-Nitrobenzyl bromide

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Reference