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Nitrobenzene
CAS: 98-95-3 | C6H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-95-3
Molecular Formula:
C6H5NO2
Molecular Mass:
123.11 g/mol
Names and Synonyms:
Nitrobenzene
Benzene, nitro-
Nitrobenzene
Essence of Mirbane
Essence of Myrbane
Mirbane oil
Nitrobenzol
Oil of Mirbane
Oil of Myrbane
NSC 9573
1-Nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccccc1
InChI:
InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
Key Properties
Boiling Point
210.8 °C
CAS Common Chemistry
Melting Point
5.7 °C
CAS Common Chemistry
Density
1.20 g/cm³
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 | 123.11 g/mol | CAS Common Chemistry |
| 123.11099999999996 g/mol | RDKit | |
| 123.0320284 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.2037 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nitrobenzene | CAS Common Chemistry |
| Boiling Point | 210.8 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=LQNUZADURLCDLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5.7 °C | CAS Common Chemistry |
| Name | Nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.5948 | RDKit |
| Molar Refractivity | 33.0964 | RDKit |
