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4-Chloro-3-Nitrobenzoyl Chloride
CAS: 38818-50-7 | C7H3Cl2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38818-50-7
Molecular Formula:
C7H3Cl2NO3
Molecular Mass:
220.01 g/mol
Names and Synonyms:
4-Chloro-3-Nitrobenzoyl Chloride
Benzoyl chloride, 4-chloro-3-nitro-
4-Chloro-3-nitrobenzoyl chloride
3-Nitro-4-chlorobenzoyl chloride
4-Chloro-3-nitrobenzoic acid chloride
Identifiers:
SMILES:
O=C(Cl)c1ccc(Cl)c([N+](=O)[O-])c1
InChI:
InChI=1S/C7H3Cl2NO3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H
Key Properties
Melting Point
52-54 °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 | 220.01 g/mol | CAS Common Chemistry |
| 220.011 g/mol | RDKit | |
| 218.948998316 g/mol | RDKit | |
| 220.005 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C1=CC=C(Cl)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2NO3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=IWLGXPWQZDOMSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52-54 °C | CAS Common Chemistry |
| Name | 4-Chloro-3-nitrobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 4 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| 60.21 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 2.627200000000001 | RDKit |
| 2.6272 | RDKit | |
| 1.02 | chempirical lib | |
| Molar Refractivity | 48.2899 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
Related Molecules
Other compounds with formula C7H3Cl2NO3
