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Molecule
3-Nitrobenzonitrile
CAS: 619-24-9 · C7H4N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 619-24-9
- Molecular Formula
- C7H4N2O2
- Molecular Mass
- 148.12 g/mol
Identifiers
CAS Registry Number
619-24-9
SMILES
N#Cc1cccc([N+](=O)[O-])c1
InChI Key
RUSAWEHOGCWOPG-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H
Names and Synonyms
- 3-Nitrobenzonitrile Synonym
- Benzonitrile, 3-nitro- Synonym
- Benzonitrile, m-nitro- Synonym
- 3-Nitrobenzonitrile Synonym
- m-Cyanonitrobenzene Synonym
- 3-Cyanonitrobenzene Synonym
- 1-Cyano-3-nitrobenzene Synonym
- 3-Cyano-1-nitrobenzene Synonym
- m-Nitrobenzonitrile Synonym
- NSC 5382 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.12 g/mol | CAS Common Chemistry |
| 148.12099999999998 g/mol | RDKit | |
| 148.121 g/mol | RDKit | |
| Boiling Point | 292 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=CC(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=RUSAWEHOGCWOPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116 °C | CAS Common Chemistry |
| Name | 3-Nitrobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.92999999999999 Ų | RDKit |
| 66.93 Ų | RDKit | |
| LogP | 1.4664799999999998 | RDKit |
| 1.4665 | RDKit | |
| Molar Refractivity | 37.81140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 148.027277368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 148.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4N2O2.
