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trans-4-Methyl-β-nitrostyrene - ≥98%, high purity , CAS No.5153-68-4

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trans-4-Methyl-β-nitrostyrene - ≥98%, high purity , CAS No.5153-68-4

COA

Grade & Purity:

≥98%

Cas Number: 5153-68-4
Molecular Weight: 163.17
MDL number: MFCD00024828
PubChem CID: 674135

In stock

Item Number

T472483

Grouped product items
SKU	Size	Availability	Price	Qty
T472483-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$10.90

Basic Description

Synonyms	InChI=1/C9H9NO2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3/b7-6 \| trans-4-Methyl-beta-nitrostyrene, 98% \| 4-Methyl-.beta.-nitrostyrene \| p-Methyl-I(2)-nitrostyrol \| TRANS-4-METHYL-b-NITROSTYRENE \| 1-Methyl-4-[(1E)-2-nitroethenyl]benzene \| SCHEMBL366121 \| 1-m
Specifications & Purity	≥98%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	Description trans-4-Methyl-β-nitrostyrene ((E)-1-methyl-4-(2-nitrovinyl)benzene) is a nitrolefin. Its asymmetric Michael addition with benzaldehyde in the presence of silylated pyrrolidine catalyst has been reported. Its hydrogenation in the presence of Pd(II) complexes of (Z)-2-((quinolin-3-ylimino)methyl)phenol as catalyst has been studied.trans-4-Methyl-β-nitrostyrene may be used as a reagent in the synthesis ofN-benzylpyrrolomorphinans and 4-oxo-2-aryl-4H-chromene-3-carboxylate derivatives.

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Styrenes
Intermediate Tree Nodes	Not available
Direct Parent	Styrenes
Alternative Parents	Toluenes C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Styrene - Toluene - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
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

Associated Targets(Human)

FBP1 Tchem Fructose-1,6-bisphosphatase 1 (1 Activities)

Discover Target: FBP1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

FBP1 Tchem Fructose-1,6-bisphosphatase (1199 Activities)

Discover Target: FBP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

C8166 (1658 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HBL-100 (746 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	1-methyl-4-[(E)-2-nitroethenyl]benzene
INCHI	InChI=1S/C9H9NO2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3/b7-6+
InChIKey	JSPNBERPFLONRX-VOTSOKGWSA-N
Smiles	CC1=CC=C(C=C1)C=C[N+](=O)[O-]
Isomeric SMILES	CC1=CC=C(C=C1)/C=C/[N+](=O)[O-]
PubChem CID	674135
Molecular Weight	163.17

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	163.170 g/mol
XLogP3	2.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	163.063 Da
Monoisotopic Mass	163.063 Da
Topological Polar Surface Area	45.800 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	175.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	1
Covalently-Bonded Unit Count	1

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