trans-beta-nitrostyrene (Q54551957)

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chemical compound

• (E)-(2-nitroethenyl)benzene
• (E)-beta-nitrostyrene
• 2-nitro-1-phenylethylene

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Language	Label	Description	Also known as
English	trans-beta-nitrostyrene	chemical compound	(E)-(2-nitroethenyl)benzene (E)-beta-nitrostyrene 2-nitro-1-phenylethylene

Statements

instance of

type of chemical entity

0 references

subclass of

2-nitro-1-phenylethylene

0 references

chemical structure

Beta-nitrostyrene.svg
512 × 242; 6 KB

0 references

Beta-Nitrostyrol Struktur.svg
138 × 82; 9 KB

0 references

mass

149.047678464 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₈H₇NO₂

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

O=[N+]([O-])/C=C/c1ccccc1

1 reference

based on heuristic

inferred from InChI

isomeric SMILES

C1=CC=C(C=C1)/C=C/[N+](=O)[O-]

1 reference

stated in

PubChem

PubChem CID

5284459

language of work or name

English

title

trans-beta-Nitrostyrene (English)

retrieved

19 November 2016

Identifiers

InChI

InChI=1S/C8H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+

0 references

InChIKey

PIAOLBVUVDXHHL-VOTSOKGWSA-N

0 references

CAS Registry Number

5153-67-3

1 reference

InChIKey

PIAOLBVUVDXHHL-VOTSOKGWSA-N

stated in

CAS Common Chemistry

retrieved

9 April 2021

reference URL

https://commonchemistry.cas.org/detail?cas_rn=5153-67-3

ChemSpider ID

4447524

1 reference

stated in

ChemSpider

ChemSpider ID

4447524

language of work or name

English

title

trans-beta-Nitrostyrene (English)

retrieved

19 November 2016

PubChem CID

5284459

2 references

stated in

PubChem

retrieved

26 December 2021

inferred from

InChIKey

matched by identifier from

InChIKey

InChIKey

PIAOLBVUVDXHHL-VOTSOKGWSA-N

SureChEMBL ID

SCHEMBL30591

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

InChIKey

PIAOLBVUVDXHHL-VOTSOKGWSA-N

SCHEMBL30590

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

InChIKey

PIAOLBVUVDXHHL-VOTSOKGWSA-N

UniChem compound ID

566279

1 reference

stated in

UniChem

DSSTox substance ID

DTXSID6033247

2 references

stated in

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

matched by identifier from

InChIKey

InChIKey

PIAOLBVUVDXHHL-VOTSOKGWSA-N

DSSTOX compound identifier

DTXCID901285

0 references

EC number

629-597-1

0 references

ECHA Substance Infocard ID

100.157.765

1 reference

stated in

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.157.765

retrieved

27 December 2018

title

[(E)-2-nitroethenyl]benzene (English)

quotation

CAS no.: 5153-67-3 (English)

UNII

5287E3OUAV

1 reference

matched by identifier from

InChIKey

InChIKey

PIAOLBVUVDXHHL-VOTSOKGWSA-N

PDB ligand ID

NS8

0 references

PDB structure ID

5CLO

1 reference

stated in

Protein Data Bank

PDB structure ID

5CLO

language of work or name

English

title

5CLO (English)

retrieved

19 October 2016

 

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