Back to Search
Molecule
4-Nitrobenzoyl Chloride
CAS: 122-04-3 · C7H4ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122-04-3
- Molecular Formula
- C7H4ClNO3
- Molecular Mass
- 185.57 g/mol
Identifiers
CAS Registry Number
122-04-3
SMILES
O=C(Cl)c1ccc([N+](=O)[O-])cc1
InChI Key
SKDHHIUENRGTHK-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H
Names and Synonyms
- 4-Nitrobenzoyl Chloride Systematic Name
- Benzoyl chloride, 4-nitro- Synonym
- Benzoyl chloride, p-nitro- Synonym
- 4-Nitrobenzoyl chloride Synonym
- p-Nitrobenzoyl chloride Synonym
- p-Nitrobenzoic acid chloride Synonym
- 4-Nitrobenzoic acid chloride Synonym
- NSC 5381 Synonym
- 4-Nitrobenzenecarboxylic chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.57 g/mol | CAS Common Chemistry |
| 185.566 g/mol | RDKit | |
| 185.563 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=SKDHHIUENRGTHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75 °C | CAS Common Chemistry |
| Name | 4-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 | 1.9738000000000002 | RDKit |
| 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 |
| Boiling Point | 155 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 185.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClNO3.
