3-Nitrostyrene

HCID 68514

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Basic information

CAS: 586-39-0
Standard SMILES: C=Cc1cccc([N+](=O)[O-])c1
InChIKey: SYZVQXIUVGKCBJ-UHFFFAOYSA-N
Molecular formula: C8H7NO2
Average molar mass: 149.15 g/mol
Monoisotopic mass: 149.04767846

Names & identifiers

Preferred name: 3-Nitrostyrene
IUPAC: 1-ethenyl-3-nitrobenzene
English name: 3-Nitrostyrene
Molecular formula: C8H7NO2
Molecular weight: 149.15

Names & synonyms

3-Nitrostyrene586-39-0m-NitrostyreneBenzene, 1-ethenyl-3-nitro-Styrene, m-nitro-m-VinylnitrobenzeneEINECS 209-575-4NSC 66550DTXSID70207322RefChem:95062DTXCID70129813209-575-4

Show more names

3-Nitrostyrol3-Nitrostyrene 96%3-Nitrostyrene,97%1-Vinyl-3-nitrobenzene

InChI=1/C8H7NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h2-6H,1HSYZVQXIUVGKCBJ-UHFFFAOYSA-N1-Nitro-3-vinylbenzene1-ethenyl-3-nitrobenzene1-nitro-3-vinyl-benzeneMFCD00007276b-nitrostyreneSCHEMBL123416

Database identifiers

CAS: 586-39-0
PubChem CID: 68514
DTXSID: DTXSID70207322
EC Number: 209-575-4
Nikkaji: J95.085H

Properties

Computed structural properties

XLogP: 2.3
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: 162

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: -5 °C · -5 °C (lit.)
Boiling point: 81 · 81-83°C 1mm
Density: 1.07 g/mL · 1.07 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.584(lit.)
Flash point: 225 °F · 225 °F
storage temp.: 2 · 2-8°C
form: Powder or Needles
color: White to off-white
BRN: 2042423 · 2042423
Stability: Stable. Combustible. Incompatible with strong oxidizing agents.
InChI: 1S/C8H7NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h2-6H,1H2
InChIKey: SYZVQXIUVGKCBJ-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1cccc(C=C)c1
CAS DataBase Reference: 586 · 586-39-0(CAS DataBase Reference)
NIST Chemistry Reference: 3 · 3-Nitrostyrene(586-39-0)
UNSPSC Code: 12162002 · 12162002
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39-24/25
RIDADR: 2810 · 2810
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29042090 · 29042090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.