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Molecule
1-Ethynyl-3-Nitrobenzene
CAS: 3034-94-4 · C8H5NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3034-94-4
- Molecular Formula
- C8H5NO2
- Molecular Mass
- 147.13 g/mol
Identifiers
CAS Registry Number
3034-94-4
SMILES
C#Cc1cccc([N+](=O)[O-])c1
InChI Key
JOUOQPWPDONKKS-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H
Names and Synonyms
- 1-Ethynyl-3-Nitrobenzene Synonym
- Benzene, 1-ethynyl-3-nitro- Synonym
- 1-Ethynyl-3-nitrobenzene Synonym
- m-Nitrophenylacetylene Synonym
- (m-Nitrophenyl)ethyne Synonym
- 3-Nitrophenylacetylene Synonym
- 3-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)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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 147.0320284 g/mol | RDKit |
| Boiling Point | 120 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 147.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5NO2.
