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1-Ethynyl-4-Nitrobenzene
CAS: 937-31-5 | C8H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
937-31-5
Molecular Formula:
C8H5NO2
Molecular Weight:
147.133 g/mol
Names and Synonyms:
1-Ethynyl-4-Nitrobenzene
Benzene, 1-ethynyl-4-nitro-
1-Ethynyl-4-nitrobenzene
(p-Nitrophenyl)acetylene
p-Ethynylnitrobenzene
(4-Nitrophenyl)ethyne
(4-Nitrophenyl)acetylene
4-Ethynylnitrobenzene
1-Nitro-4-ethynylbenzene
4-Ethynyl-1-nitrobenzene
p-Nitroethynylbenzene
NSC 71089
4-Nitroethynylbenzene
Identifiers:
SMILES:
C#Cc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C8H5NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 147.13 g/mol | Legacy Database |
| cas-canonical-smile | O=N(=O)C1=CC=C(C#C)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H5NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H None | Legacy Database |
| cas-inchi-key | InChIKey=GAZZTEJDUGESGQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 147-148 °C @ Solvent: Ethanol None | Legacy Database |
| cas-name | 1-Ethynyl-4-nitrobenzene None | Legacy Database |
| LogP | 1.5760999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.133 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.0320284 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.03140000000001 | RDKit |
