trans-4-Methoxy-beta-nitrostyrene
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Basic information
- CAS
3179-10-0- Standard SMILES
COc1ccc(/C=C/[N+](=O)[O-])cc1- InChIKey
JKQUXSHVQGBODD-VOTSOKGWSA-N- Molecular formula
- C9H9NO3
- Average molar mass
- 179.17 g/mol
- Monoisotopic mass
- 179.05824315
Names & identifiers
- Preferred name
- trans-4-Methoxy-beta-nitrostyrene
- IUPAC
- 1-methoxy-4-[(E)-2-nitroethenyl]benzene
- English name
- 4-METHOXY-BETA-NITROSTYRENE
- Molecular formula
- C9H9NO3
- Molecular weight
- 179.17
Names & synonyms
5576-97-6trans-4-Methoxy-beta-nitrostyreneRefChem:933274627-574-03179-10-0(E)-1-methoxy-4-(2-nitrovinyl)benzene1-methoxy-4-(2-nitrovinyl)benzene1-Methoxy-4-[(E)-2-nitroethenyl]benzene1-(4-Methoxyphenyl)-2-nitroethylenep-(2-Nitrovinyl)anisole1-(4-methoxyphenyl)-2-nitroethene1-methoxy-4-(2-nitroethenyl)benzene
Show more names
AKOS BBS-000066184-Methoxy-nitrostyrene4-METHOXY-B-NITROSTYRENE4-METHOXY-W-NITROSTYRENE4-Methoxy-β-nitrostyrene4-METHOXY-BETA-NITROSTYRENE4'-METHOXY-BETA-NITROSTYRENE4-METHOXY-OMEGA-NITROSTYRENE4-[(E)-2-Nitroethenyl]anisole
2'-Nitro vinyl anisole4-(2-Nitrovinyl)anisole4-Methoxy-ss-nitrostyreneMFCD00024826Anisylidenenitromethane1-methoxy-4-[(E)-2-nitrovinyl]benzeneSCHEMBL4910944-Methoxy-.beta.-nitrostyrene
Database identifiers
- CAS
3179-10-0、5576-97-6- PubChem CID
- 697963
- DTXSID
DTXSID00879773- ChEMBL
CHEMBL231046- ChEBI
CHEBI:173843- EC Number
- 627-574-0
- Nikkaji
- J316.180C、J450.248E
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 190
Experimental & physicochemical properties
LogP2.20
Melting Point88 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 86 · 86-88 °C(lit.)
- Boiling point
- 317 · 317.0±17.0 °C(Predicted)
- Density
- 1.189 · 1.189±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 25 mg/mL, · chloroform: soluble25mg/mL, clear, yellow
- Appearance
- Light yellow to yellow Solid
- BRN
- 2047935 · 2047935
- InChI
- 1S/C9H9NO3/c1-13-9-4-2-8(3-5-9)6-7-10(11)12/h2-7H,1H3/b7-6+
- InChIKey
- JKQUXSHVQGBODD-VOTSOKGWSA-N
- SMILES
- [H]\C(=C(\[H])[N+]([O-])=O)c1ccc(OC)cc1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2909309090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm；Extracellular
Applications
Usestrans-4-Methoxy-β-nitrostyrene acts as guest molecule and forms guest molecules forming co-crystal phases with the d-form of robust syndiotactic polystyrene (sPS). It may be employed as a Michael acceptor in the synthesis of proline based chiral ionic liquid catalysts with two five-membered unsaturated aza-heterocycles.
General Descriptiontrans-4-Methoxy-β-nitrostyrene participates in the Michael reaction on carbapenam intermediate.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: 1-(4-Methoxyphenyl)-2-nitroethylene is a member of methoxybenzenes.
Suppliers
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Related reactions
5 records
Compound notes
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