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1-Ethynyl-3-Nitrobenzene
CAS: 3034-94-4 | C8H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3034-94-4
Molecular Formula:
C8H5NO2
Molecular Mass:
147.13 g/mol
Names and Synonyms:
1-Ethynyl-3-Nitrobenzene
Benzene, 1-ethynyl-3-nitro-
1-Ethynyl-3-nitrobenzene
m-Nitrophenylacetylene
(m-Nitrophenyl)ethyne
3-Nitrophenylacetylene
3-Nitroethynylbenzene
Identifiers:
SMILES:
C#Cc1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C8H5NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H
Key Properties
Boiling Point
120 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
27 °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 | 147.13 g/mol | CAS Common Chemistry |
| 147.133 g/mol | RDKit | |
| 147.0320284 g/mol | RDKit | |
| Boiling Point | 120 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=C(C#C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H | CAS Common Chemistry |
| InChI Key | InChIKey=JOUOQPWPDONKKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27 °C | CAS Common Chemistry |
| Name | 1-Ethynyl-3-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 | 1.5761 | RDKit |
| Molar Refractivity | 41.03140000000001 | RDKit |
