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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
Names and Synonyms:
4-Nitrobenzoyl Chloride
Benzoyl chloride, 4-nitro-
Benzoyl chloride, p-nitro-
4-Nitrobenzoyl chloride
p-Nitrobenzoyl chloride
p-Nitrobenzoic acid chloride
4-Nitrobenzoic acid chloride
NSC 5381
4-Nitrobenzenecarboxylic chloride
Identifiers:
SMILES:
O=C(Cl)c1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H
Key Properties
Boiling Point
155 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
75 °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 | 185.57 g/mol | CAS Common Chemistry |
| 185.566 g/mol | RDKit | |
| 184.987970668 g/mol | RDKit | |
| Boiling Point | 155 °C @ Press: 20 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.9738000000000002 | RDKit |
| Molar Refractivity | 43.27990000000001 | RDKit |
