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4-Bromo-3-nitrotoluene - technical grade, 90%, high purity , CAS No.5326-34-1

COA

Grade & Purity:

technical grade

≥90%

Cas Number: 5326-34-1
Molecular Weight: 216.03
Beilstein Registry Number: 5(4)860
EC Number: 226-203-6
PubChem CID: 79224

In stock

Item Number

B432839

Grouped product items
SKU	Size	Availability	Price	Qty
B432839-25ml	25ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$433.90

Basic Description

Synonyms	Benzene, 1-bromo-4-methyl-2-nitro- \| CK2356 \| FT-0617833 \| SCHEMBL810629 \| UNII-MG8CU54QET \| 4-Bromo-3-nitrotoluene \| TOLUENE, 4-BROMO-3-NITRO- \| 4-Bromo-3-nitrotoluene, technical grade, 90% \| MFCD00024180 \| MG8CU54QET \| B1854 \| 3-Nitro-4-bromotoluene \| A
Specifications & Purity	technical grade, ≥90%
Grade	technical grade
Product Description	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 1 H NMR. The crystal structure of 1-bromo-4-methyl-2-nitrobenzene is found to be orthorhombic in the Pna 2 1 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.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Nitrobenzenes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Nitrobenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Nitrobenzenes
Alternative Parents	Nitrotoluenes Nitroaromatic compounds Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Bromobenzene - Halobenzene - Toluene - Aryl bromide - Aryl halide - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	1-bromo-4-methyl-2-nitrobenzene
INCHI	InChI=1S/C7H6BrNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
InChIKey	UPBUTKQMDPHQAQ-UHFFFAOYSA-N
Smiles	CC1=CC(=C(C=C1)Br)[N+](=O)[O-]
Isomeric SMILES	CC1=CC(=C(C=C1)Br)[N+](=O)[O-]
WGK Germany	3
UN Number	2811
Molecular Weight	216.03
Beilstein	5(4)860
Reaxy-Rn	1945925
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1945925&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Freezing Point(°C)	31 °C
Flash Point(°C)	113℃
Boil Point(°C)	151.5-152.5°C
Melt Point(°C)	29-32°C
Molecular Weight	216.030 g/mol
XLogP3	2.900
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	214.958 Da
Monoisotopic Mass	214.958 Da
Topological Polar Surface Area	45.800 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	157.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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