1,2-Dimethoxy-4-(2-nitroprop-1-enyl)benzene

HCID 95474

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 122-47-4
Standard SMILES: COc1ccc(C=C(C)[N+](=O)[O-])cc1OC
InChIKey: JGFBGRHDJMANRR-UHFFFAOYSA-N
Molecular formula: C11H13NO4
Average molar mass: 223.22 g/mol
Monoisotopic mass: 223.0844579

Names & identifiers

Preferred name: 1,2-Dimethoxy-4-(2-nitroprop-1-enyl)benzene
IUPAC: 1,2-dimethoxy-4-(2-nitroprop-1-enyl)benzene
English name: 3,4-DIMETHOXY-BETA-METHYL-BETA-NITROSTYRENE
Molecular formula: C11H13NO4
Molecular weight: 223.23

Names & synonyms

1,2-dimethoxy-4-(2-nitroprop-1-enyl)benzene1,2-dimethoxy-4-[2-nitroprop-1-enyl]benzeneEugenol Impurity 22Oprea1_433758SCHEMBL1245812SCHEMBL31238218JGFBGRHDJMANRR-UHFFFAOYSA-NDTXSID4012488293,4-dimethoxy-phenyl-2-nitropropene(3,4-Dimethoxyphenyl)-2-nitropropeneAKOS017269696beta-nitro-beta-methyl-3,4-dimethoxystyrene

Show more names

3,4-Dimethoxy-β-methyl-β-nitrostyrene3,4-DIMETHOXY-B-METHYL-B-NITROSTYRENE3,4-Dimethoxy-β-Methyl-β-νitrostyrene1-(3,4-DIMETHOXYPHENYL)-2-NITROPROPENE1,2-Dimethoxy-4-(2-nitropropenyl)benzene1-(3,4-DIMETHOXYPHENYL)-2-NITRO-1-PROPENE1,2-Dimethoxy-4-(2-nitro-1-propenyl)benzeneBenzene, 1,2-dimethoxy-4-(2-nitropropenyl)-3,4-DIMETHOXY-BETA-METHYL-BETA-NITROSTYRENE3,4-Dimethoxy-alpha-methyl-alpha-nitrostyrene

DB-021916NS000413731,2-Dimethoxy-4-(2-nitro-1-propen-1-yl)benzene

Database identifiers

CAS: 122-47-4
PubChem CID: 95474
DTXSID: DTXSID401248829

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 64.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 272

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 68 · 68-71°C
Boiling point: 349.3 · 349.3±27.0 °C(Predicted)
Density: 1.168 · 1.168±0.06 g/cm3(Predicted)
CAS DataBase Reference: 122 · 122-47-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317
Precautionary statements: 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
HazardClass: IRRITANT