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Molecule
4-Chloro-3-Nitrobenzoyl Chloride
CAS: 38818-50-7 · C7H3Cl2NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38818-50-7
- Molecular Formula
- C7H3Cl2NO3
- Molecular Mass
- 220.01 g/mol
Identifiers
CAS Registry Number
38818-50-7
SMILES
O=C(Cl)c1ccc(Cl)c([N+](=O)[O-])c1
InChI Key
IWLGXPWQZDOMSB-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl2NO3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H
Names and Synonyms
- 4-Chloro-3-Nitrobenzoyl Chloride Synonym
- Benzoyl chloride, 4-chloro-3-nitro- Synonym
- 4-Chloro-3-nitrobenzoyl chloride Synonym
- 3-Nitro-4-chlorobenzoyl chloride Synonym
- 4-Chloro-3-nitrobenzoic acid chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.01 g/mol | CAS Common Chemistry |
| 220.011 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 |
| 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 | |
| Molar Refractivity | 48.2899 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 218.948998316 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 220.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3Cl2NO3.
