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381799

Sigma-Aldrich

2-Bromo-3-nitrotoluene

99%

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About This Item

Linear Formula:
CH3C6H3(NO2)Br
CAS Number:
41085-43-2
Molecular Weight:
216.03
MDL number:
MFCD00134555
UNSPSC Code:
12352100
PubChem Substance ID:
24863837
NACRES:
NA.22

Assay

99%

form

solid

bp

135-136 °C/8 mmHg (lit.)

mp

38-41 °C (lit.)

density

0.803 g/mL at 25 °C (lit.)

SMILES string

Cc1cccc(c1Br)[N+]([O-])=O

InChI

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

InChI key

GCAAVRIWNMTOKB-UHFFFAOYSA-N

General description

Crystal structure of 2-bromo-3-nitrotoluene has been studied and the dihedral angle between the nitro group and the phenyl ring is reported to be 54.1(4)°.

Application

2-Bromo-3-nitrotoluene may be used in the preparation of unsymmetrical dimethyl dinitro biphenyl, via Ullmann reaction. It may be used as starting material in the synthesis of 10-methylfluoranthene.

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Classifications

Acute Tox. 4 Oral - Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

235.4 °F - closed cup

Flash Point(C)

113 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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675. Synthesis of fluoranthenes. Part IV. 10-and 11-Substituted fluoranthenes.
HorwoodaTucker S.
Journal of the Chemical Society, 3213-3216 (1949)
Ping Li et al.
Acta crystallographica. Section E, Structure reports online, 67(Pt 10), o2641-o2641 (2011-11-08)
In the title compound, C(7)H(6)BrNO(2), the dihedral angle between the nitro group and the phenyl ring is 14.9 (11)°.
Ullmann Synthesis of Six Dimethyldinitrobiphenyls and their Reduction to the Corresponding Diaminodimethylbiphenyls1.
Carlin RB and Foltz GE.
Journal of the American Chemical Society, 78(9), 1997-2000 (1956)

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