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Molecule
Nitrobenzene
CAS: 98-95-3 · C6H5NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-95-3
- Molecular Formula
- C6H5NO2
- Molecular Mass
- 123.11 g/mol
Identifiers
CAS Registry Number
98-95-3
SMILES
O=[N+]([O-])c1ccccc1
InChI Key
LQNUZADURLCDLV-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- Nitrobenzene Synonym
- Benzene, nitro- Synonym
- Nitrobenzene Synonym
- Essence of Mirbane Synonym
- Essence of Myrbane Synonym
- Mirbane oil Synonym
- Nitrobenzol Synonym
- Oil of Mirbane Synonym
- Oil of Myrbane Synonym
- NSC 9573 Synonym
- 1-Nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.11 g/mol | CAS Common Chemistry |
| 123.11099999999996 g/mol | RDKit | |
| 123.111 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.2037 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 123.0320284 g/mol | RDKit |
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
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MW = 123.11 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5NO2.
