Back to Search
Molecule
2-Nitrobenzonitrile
CAS: 612-24-8 · C7H4N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 612-24-8
- Molecular Formula
- C7H4N2O2
- Molecular Mass
- 148.12 g/mol
Identifiers
CAS Registry Number
612-24-8
SMILES
N#Cc1ccccc1[N+](=O)[O-]
InChI Key
SWBDKCMOLSUXRH-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H
Names and Synonyms
- 2-Nitrobenzonitrile Systematic Name
- Benzonitrile, 2-nitro- Synonym
- Benzonitrile, o-nitro- Synonym
- 2-Nitrobenzonitrile Synonym
- o-Nitrobenzonitrile Synonym
- o-Cyanonitrobenzene Synonym
- 2-Cyanonitrobenzene Synonym
- 2-Cyano-1-nitrobenzene Synonym
- NSC 1994 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 | |
| Canonical SMILES | N#CC=1C=CC=CC1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=SWBDKCMOLSUXRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | 2-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 | 1.46648 | 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 |
| Boiling Point | 135 °C @ 0.5 Torr | CAS Common Chemistry |
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 = 148.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4N2O2.
