(2-bromo-2-nitrovinyl)benzene (CED0043562)

Record Information

Version

1.0

Creation Date

2016-06-03 10:56:59 UTC

Update Date

2026-03-31 18:49:08 UTC

Accession Number

CHEM043470

Identification

Common Name

(2-bromo-2-nitrovinyl)benzene

Class

Small Molecule

Description

(2-bromo-2-nitrovinyl)benzene belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This compound has the chemical formula C8H6BrNO2 and an average molecular weight of 228.04 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
beta-Bromo-beta-nitrostyrene	MeSH

Chemical Formula

C₈H₆BrNO₂

Average Molecular Mass

228.045 g/mol

Monoisotopic Mass

226.958 g/mol

CAS Registry Number

7166-19-0

IUPAC Name

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

Traditional Name

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

SMILES

[H]\C(=C(/Br)N(=O)=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C8H6BrNO2/c9-8(10(11)12)6-7-4-2-1-3-5-7/h1-6H/b8-6-

InChI Key

SKDNDVDHYMEGNJ-VURMDHGXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Organic nitro compound
C-nitro compound
Ketene acetal or derivatives
Bromoalkene
Haloalkene
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Vinyl halide
Vinyl bromide
Organic oxoazanium
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organobromide
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.008 g/L	ALOGPS
logP	2.92	ALOGPS
logP	3.09	ChemAxon
logS	-4.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	45.82 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	48.88 m³·mol⁻¹	ChemAxon
Polarizability	17.73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0190000000-6922a70c6b12b368113f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-053r-0970000000-f2dfb802186cbec700d1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0k9t-8940000000-adc36752d18eb07646e6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0090000000-78bb5aebbb29073d1989	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0090000000-0e6d88c25e07c28a0b8a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-2690000000-e7c2c41416c2658b80b5	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
851.0	Log mg/kg	[480:1500]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
597	Chemosterilants	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	1277.97
Click to view 3D structure	Catechol O-methyltransferase	Q99028	Sus scrofa	Predicted (SEA)	5.60514
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	4463.87
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	994.29
Click to view 3D structure	Tyrosinase	O42713	Agaricus bisporus	Predicted (SEA)	52.0033
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	1218.42
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	Q6RI86	Rattus norvegicus	Predicted (SEA)	91.7064
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	1252.44
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	O75762	Humans	Predicted (SEA)	131.565
Click to view 3D structure	Sortase A	Q8CM62	Streptococcus mutans	Predicted (SEA)	11.366
Click to view 3D structure	Lignostilbene alpha, beta-dioxygenase	O87171	Sphingomonas paucimobilis	Predicted (SEA)	2.41333
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	347.285
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	169.789
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	114.438
Click to view 3D structure	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	16.7376
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	480.875
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	232.536
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	126.116
Click to view 3D structure	Toll-like receptor 9	Q9NR96	Humans	Predicted (SEA)	149.003
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	500.181
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	500.337
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	2374.56
Click to view 3D structure	G-protein coupled receptor 35	Q9HC97	Humans	Predicted (SEA)	196.959
Click to view 3D structure	Catechol O-methyltransferase	P22734	Rattus norvegicus	Predicted (SEA)	17.9832
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	660.395