Back to Search
3,5-Dinitrobenzyl Chloride
CAS: 74367-78-5 | C7H5ClN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74367-78-5
Molecular Formula:
C7H5ClN2O4
Molecular Mass:
216.58 g/mol
Names and Synonyms:
3,5-Dinitrobenzyl Chloride
Benzene, 1-(chloromethyl)-3,5-dinitro-
Toluene, α-chloro-3,5-dinitro-
1-(Chloromethyl)-3,5-dinitrobenzene
3,5-Dinitrobenzyl chloride
1-Chloromethyl-3,5-dinitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1cc(CCl)cc([N+](=O)[O-])c1
InChI:
InChI=1S/C7H5ClN2O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H,4H2
Key Properties
Melting Point
46-47 °C
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 | 216.58 g/mol | CAS Common Chemistry |
| 215.99378432 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(C=C(C1)CCl)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SMJODKZAFKWUJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-47 °C | CAS Common Chemistry |
| Name | 3,5-Dinitrobenzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 2.2418000000000005 | RDKit |
| Molar Refractivity | 49.30780000000001 | RDKit |
