Back to Search
2,4-Dinitrochlorobenzene
CAS: 97-00-7 | C6H3ClN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97-00-7
Molecular Formula:
C6H3ClN2O4
Molecular Mass:
202.55 g/mol
Names and Synonyms:
2,4-Dinitrochlorobenzene
Benzene, 1-chloro-2,4-dinitro-
1-Chloro-2,4-dinitrobenzene
1,3-Dinitro-4-chlorobenzene
2,4-Dinitrochlorobenzene
2,4-Dinitro-1-chlorobenzene
DNCB
4-Chloro-1,3-dinitrobenzene
Dinitrochlorobenzene
2,4-Dinitrophenyl chloride
CDNB
6-Chloro-1,3-dinitrobenzene
1-Chloro-2,4-nitrobenzene
2-Chloro-1,5-dinitrobenzene
NSC 6292
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1
InChI:
InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
Key Properties
Boiling Point
315 °C
CAS Common Chemistry
Melting Point
54 °C
CAS Common Chemistry
Density
1.70 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 | 202.55 g/mol | CAS Common Chemistry |
| 202.55299999999997 g/mol | RDKit | |
| 201.978134256 g/mol | RDKit | |
| Density | 1.70 g/cm³ | CAS Common Chemistry |
| 1.7 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4-Dinitrochlorobenzene | CAS Common Chemistry |
| Boiling Point | 315 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(Cl)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=VYZAHLCBVHPDDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54 °C | CAS Common Chemistry |
| Name | 1-Chloro-2,4-dinitrobenzene | CAS Common Chemistry |
| 2,4-Dinitrochlorobenzene | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 2.1564000000000005 | RDKit |
| Molar Refractivity | 44.76080000000001 | RDKit |
