trans-4-Bromo-beta-nitrostyrene

HCID 688204

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Basic information

CAS: 3156-37-4
Standard SMILES: O=[N+]([O-])/C=C/c1ccc(Br)cc1
InChIKey: LSGVHLGCJIBLMB-AATRIKPKSA-N
Molecular formula: C8H6BrNO2
Average molar mass: 228.04 g/mol
Monoisotopic mass: 226.95819053

Names & identifiers

Preferred name: trans-4-Bromo-beta-nitrostyrene
IUPAC: 1-bromo-4-[(E)-2-nitroethenyl]benzene
English name: trans-4-Bromo-beta-nitrostyrene
Molecular formula: C8H6BrNO2
Molecular weight: 228.04

Names & synonyms

5153-71-9trans-4-Bromo-beta-nitrostyrene1-Bromo-4-[(E)-2-nitroethenyl]benzeneDTXSID1013087011-bromo-4-((E)-2-nitroethenyl)benzeneRefChem:898842DTXCID301738601628-050-4(E)-1-bromo-4-(2-nitrovinyl)benzene1-Bromo-4-(2-nitrovinyl)benzene3156-37-41-bromo-4-(2-nitroethenyl)benzene

Show more names

trans-p-Bromonitrostyrene4'-BROMO-BETA-NITROSTYRENEE-4-Bromo-beta-nitrostyrenetrans-4-bromo-β-nitrostyrenetrans-4-Bromo-β-nitrostyrenerans-4-Bromo-beta-nitrostyrenetrans-p-Bromo-beta-nitrostyrene1-(4-BROMOPHENYL)-2-NITROETHENE

MFCD00191856trans-4-Bromo-b-nitrostyrene1-bromo-4-[(E)-2-nitrovinyl]benzene1-bromo-4-[(1E)-2-nitroethenyl]benzenetrans-1-bromo-4-(2-nitrovinyl)benzenetrans-4-Bromo-|A-nitrostyreneBenzene, 1-bromo-4-[(1E)-2-nitroethenyl]-NSC121158

Database identifiers

CAS: 3156-37-4、5153-71-9
PubChem CID: 688204
DTXSID: DTXSID101308701
ChEMBL: CHEMBL230582
EC Number: 628-050-4
Nikkaji: J450.249C、J464.858G

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 180

Physicochemical properties

Melting point: 148 · 148-150 °C(lit.)
Boiling point: 318.9 · 318.9±17.0 °C(Predicted)
Density: 1.596 · 1.596±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
form: Crystalline Powder or Powder
color: Yellow to yellow-green
InChI: 1S/C8H6BrNO2/c9-8-3-1-7(2-4-8)5-6-10(11)12/h1-6H/b6-5+
InChIKey: LSGVHLGCJIBLMB-AATRIKPKSA-N
SMILES: [O-][N+](=O)\C=C\c1ccc(Br)cc1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Usestrans-4-Bromo-β-nitrostyrene may be employed as Michael acceptor for the organocatalytic asymmetric Michael addition of protected 3-hydroxypropanal to β-nitrostyrenes.

General Descriptiontrans-4-Bromo-β-nitrostyrene (trans-p-Bromonitrostyrene) is a halogenated hydrocarbon.