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Molecule
3-Nitrobenzoyl Chloride
CAS: 121-90-4 · C7H4ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 121-90-4
- Molecular Formula
- C7H4ClNO3
- Molecular Mass
- 185.57 g/mol
Identifiers
CAS Registry Number
121-90-4
SMILES
O=C(Cl)c1cccc([N+](=O)[O-])c1
InChI Key
NXTNASSYJUXJDV-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNO3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H
Names and Synonyms
- 3-Nitrobenzoyl Chloride Synonym
- Benzoyl chloride, 3-nitro- Synonym
- Benzoyl chloride, m-nitro- Synonym
- 3-Nitrobenzoyl chloride Synonym
- m-Nitrobenzoyl chloride Synonym
- 3-Nitrobenzoic acid chloride Synonym
- NSC 5380 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.57 g/mol | CAS Common Chemistry |
| 185.56599999999997 g/mol | RDKit | |
| 185.566 g/mol | RDKit | |
| 185.563 g/mol | chempirical lib | |
| Boiling Point | 276.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC=CC(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNO3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=NXTNASSYJUXJDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36 °C | CAS Common Chemistry |
| Name | 3-Nitrobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.9738 | RDKit |
| Molar Refractivity | 43.27990000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 184.987970668 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 185.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClNO3.
