Back to Search
Molecule
1,2-Dichloro-4-Nitrobenzene
CAS: 99-54-7 · C6H3Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 99-54-7
- Molecular Formula
- C6H3Cl2NO2
- Molecular Mass
- 192.00 g/mol
Identifiers
CAS Registry Number
99-54-7
SMILES
O=[N+]([O-])c1ccc(Cl)c(Cl)c1
InChI Key
NTBYINQTYWZXLH-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
Names and Synonyms
- 1,2-Dichloro-4-Nitrobenzene Systematic Name
- Benzene, 1,2-dichloro-4-nitro- Synonym
- 1,2-Dichloro-4-nitrobenzene Synonym
- 3,4-Dichloronitrobenzene Synonym
- 1-Nitro-3,4-dichlorobenzene Synonym
- NSC 6295 Synonym
- NSC 99806 Synonym
- DCNB Synonym
- 4-Nitro-1,2-dichlorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.00 g/mol | CAS Common Chemistry |
| 192.00099999999998 g/mol | RDKit | |
| 192.001 g/mol | RDKit | |
| 191.995 g/mol | chempirical lib | |
| Density | 1.46 g/cm³ | CAS Common Chemistry |
| 1.4558 g/cm3 @ 75 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,2-Dichloro-4-nitrobenzene | CAS Common Chemistry |
| Boiling Point | 255-256 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(Cl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=NTBYINQTYWZXLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43 °C | CAS Common Chemistry |
| Name | 1,2-Dichloro-4-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 | 2.901600000000001 | RDKit |
| 2.9016 | RDKit | |
| Molar Refractivity | 43.11640000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 190.954083696 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
Convert
Quick conversion
MW = 192.00 g/mol; density = 1.460 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3Cl2NO2.
