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2-Chloro-4-Nitrobenzoyl Chloride
CAS: 7073-36-1 | C7H3Cl2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7073-36-1
Molecular Formula:
C7H3Cl2NO3
Molecular Mass:
220.01 g/mol
Names and Synonyms:
2-Chloro-4-Nitrobenzoyl Chloride
Benzoyl chloride, 2-chloro-4-nitro-
2-Chloro-4-nitrobenzoyl chloride
4-Nitro-2-chlorobenzoyl chloride
Identifiers:
SMILES:
O=C(Cl)c1ccc([N+](=O)[O-])cc1Cl
InChI:
InChI=1S/C7H3Cl2NO3/c8-6-3-4(10(12)13)1-2-5(6)7(9)11/h1-3H
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 | 220.01 g/mol | CAS Common Chemistry |
| 220.011 g/mol | RDKit | |
| 218.948998316 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)C1=CC=C(C=C1Cl)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2NO3/c8-6-3-4(10(12)13)1-2-5(6)7(9)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=KTHNITVDTYAHFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-4-nitrobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| LogP | 2.627200000000001 | RDKit |
| Molar Refractivity | 48.28990000000001 | RDKit |
