Back to Search
Molecule
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 Mass
- 147.13 g/mol
Identifiers
CAS Registry Number
937-31-5
SMILES
C#Cc1ccc([N+](=O)[O-])cc1
InChI Key
GAZZTEJDUGESGQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H
Names and Synonyms
- 1-Ethynyl-4-Nitrobenzene Synonym
- Benzene, 1-ethynyl-4-nitro- Synonym
- 1-Ethynyl-4-nitrobenzene Synonym
- (p-Nitrophenyl)acetylene Synonym
- p-Ethynylnitrobenzene Synonym
- (4-Nitrophenyl)ethyne Synonym
- (4-Nitrophenyl)acetylene Synonym
- 4-Ethynylnitrobenzene Synonym
- 1-Nitro-4-ethynylbenzene Synonym
- 4-Ethynyl-1-nitrobenzene Synonym
- p-Nitroethynylbenzene Synonym
- NSC 71089 Synonym
- 4-Nitroethynylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.13 g/mol | CAS Common Chemistry |
| 147.133 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C#C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H | CAS Common Chemistry |
| InChI Key | InChIKey=GAZZTEJDUGESGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147-148 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1-Ethynyl-4-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 1.5760999999999998 | RDKit |
| 1.5761 | RDKit | |
| Molar Refractivity | 41.03140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 147.0320284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 147.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5NO2.
