1-Ethenyl-4-nitrobenzene

HCID 7481CAS 100-13-0

Substructure search Find similar structures

Basic information

Standard SMILES: C=Cc1ccc([N+](=O)[O-])cc1
InChIKey: YFZHODLXYNDBSM-UHFFFAOYSA-N
Molecular formula: C8H7NO2
Average molar mass: 149.15 g/mol
Monoisotopic mass: 149.04767846

Names & identifiers

Preferred name: 1-Ethenyl-4-nitrobenzene
IUPAC: 1-ethenyl-4-nitrobenzene
English name: 4-NITROSTYRENE
Molecular formula: C8H7NO2
Molecular weight: 149.15

Names & synonyms

4-Nitrostyrene1-Ethenyl-4-nitrobenzeneRefChem:432184677-496-61-Nitro-4-vinylbenzene100-13-0p-NitrostyreneBenzene, 1-ethenyl-4-nitro-4-Nitrostyrene(stabilizedwithTBC)STYRENE, p-NITRO-MFCD000412544-Nitrostyrene (stabilized with TBC)

Show more names

p-nitro-styren1-Nitro-4-vinyL4-Nitrostyrene ,95%4-Nitrostyrene 1-Vinyl-4-nitrobenzene4-Nitrostyrene, GC 97%

CCRIS 16741-Nitro-4-vinyl-benzene4-Nitrostyrene; 1-Nitro-4-vinylbenzene; 1-ethenyl-4-nitrobenzene;4-nitro-styrenep-nitrophenylethyleneBenzene, 1-ethenyl-4-nitro- (9CI)SCHEMBL125083SCHEMBL638147

Database identifiers

CAS: 100-13-0
PubChem CID: 7481
DTXSID: DTXSID70142845
ChEMBL: CHEMBL164351
EC Number: 677-496-6
Nikkaji: J95.086F

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 154

Physicochemical properties

Melting point: 20 °C · 20°C
Boiling point: 120 °C · 120°C 10mm
Density: 1.163 · 1.163
refractive index: 1.6045 · 1.6045
Flash point: 109 °C · 109°C
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
solubility: soluble in Ether,Methanol,Chloroform,Ethanol
form: powder to lump
color: Light yellow to Yellow
Water Solubility: Insoluble in water.
Sensitive: Light Sensitive
InChI: InChI=1S/C8H7NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2
InChIKey: YFZHODLXYNDBSM-UHFFFAOYSA-N
SMILES: C1(C=C)=CC=C([N+]([O-])=O)C=C1
CAS DataBase Reference: 100 · 100-13-0(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Warning
Hazard statements: 302 · H302-H312-H315-H319-H332-H341
Precautionary statements: 280 h-P305+P351+P338 · P280h-P305+P351+P338
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39
RTECS: 5470000 · WL5470000
HazardClass: IRRITANT
HS Code: 29042090 · 29042090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (14.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (71.4%)

Safety data

rtecs: WL5470000
hs_code: 29042090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07,GHS08
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard statements: H302-H312-H315-H319-H332-H341
Precautionary statements: P280h-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesCan be used to introduce amino groups into polymers. The thermal degradation of styrene-4-nitrostyrene copolymers (SNS) has been studied using differential thermal analysis (DTA) and thermogravimetry (TGA) under isothermal and dynamic conditions in dynamic nitrogen. 4Nitrostyrene gives isomeric (4-nitropheny1)-propiona1dehydes in a 96% yield.