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1-Chloro-4-(2-Nitroethenyl)Benzene
CAS: 706-07-0 | C8H6ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
706-07-0
Molecular Formula:
C8H6ClNO2
Molecular Mass:
183.59 g/mol
Names and Synonyms:
1-Chloro-4-(2-Nitroethenyl)Benzene
Benzene, 1-chloro-4-(2-nitroethenyl)-
Styrene, p-chloro-β-nitro-
1-Chloro-4-(2-nitroethenyl)benzene
p-Chloro-β-nitrostyrene
4-Chloro-β-nitrostyrene
4-Chloro-ω-nitrostyrene
1-(p-Chlorophenyl)-2-nitroethene
NSC 2547
1-(2-Nitrovinyl)-4-chlorobenzene
2-(4-Chlorophenyl)-1-nitroethene
1-(4-Chlorophenyl)-2-nitroethene
1-Chloro-4-(2-nitrovinyl)benzene
1-Nitro-2-(4-chlorophenyl)ethylene
4-Chloromethyl-β-nitrostyrene
Identifiers:
SMILES:
O=[N+]([O-])C=Cc1ccc(Cl)cc1
InChI:
InChI=1S/C8H6ClNO2/c9-8-3-1-7(2-4-8)5-6-10(11)12/h1-6H
Key Properties
Melting Point
111-112 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.59 g/mol | CAS Common Chemistry |
| 183.594 g/mol | RDKit | |
| 183.008706112 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=CC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClNO2/c9-8-3-1-7(2-4-8)5-6-10(11)12/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=GLJATYFHELDGEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111-112 °C | CAS Common Chemistry |
| Name | 1-Chloro-4-(2-nitroethenyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.5874000000000006 | RDKit |
| Molar Refractivity | 47.48040000000002 | RDKit |
