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424870

Sigma-Aldrich

4-Bromo-3-nitrotoluene

technical grade, 90%

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Linear Formula:
CH3C6H3(NO2)Br
CAS Number:
5326-34-1
Molecular Weight:
216.03
EC Number:
226-203-6
MDL number:
MFCD00024180
UNSPSC Code:
12352100
PubChem Substance ID:
24866594
NACRES:
NA.22

grade

technical grade

Assay

90%

bp

151.5-152.5 °C/14 mmHg (lit.)

mp

31-33 °C (lit.)

density

1.578 g/mL at 25 °C (lit.)

SMILES string

Cc1ccc(Br)c(c1)[N+]([O-])=O

InChI

1S/C7H6BrNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3

InChI key

UPBUTKQMDPHQAQ-UHFFFAOYSA-N

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General description

4-Bromo-3-nitrotoluene (2-bromo-5-methylnitrobenzene, 1-bromo-4-methyl-2-nitrobenzene) is a halonitrobenzene. It has been synthesized from 4-methyl-2-nitroaniline and confirmed by 1H NMR. The crystal structure of 1-bromo-4-methyl-2-nitrobenzene is found to be orthorhombic in the Pna21 space group. Its enthalpy of vaporization at boiling point has been determined.

Application

4-Bromo-3-nitrotoluene may be used as a starting material in the synthesis of 2-bromo-5-methylaniline and as a reagent in the synthesis of 2-nitro-4:4′-dimethyl-diphenyl by reacting with p-iodotoluene.

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H315,H319,H335

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

WGK

WGK 3

Flash Point(F)

235.4 °F

Flash Point(C)

113 °C

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Biaryl Product Formation from Cross-coupling in Palladiumcatalyzed Borylation of a Boc Protected Aminobromoquinoline Compound.
Fang H, et al.
Molecules (Basel), 9(3), 178-184 (2004)
1-Bromo-4-methyl-2-nitrobenzene.
Li P, et al.
Acta Crystallographica Section E, Structure Reports Online, 67(10), 2641-2641 (2011)
Yaws CL.
Thermophysical Properties of Chemicals and Hydrocarbons, 537-537 (2014)
Orientation effects in the diphenyl series. Part XII. The mono-and the di-nitration of 4: 4'-dimethyldiphenyl.
Marler EEJ and Turner EE.
Journal of the Chemical Society, 2391-2394 (1932)

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