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4-Methyl-3-Nitrobenzoyl Chloride
CAS: 10397-30-5 | C8H6ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10397-30-5
Molecular Formula:
C8H6ClNO3
Molecular Mass:
199.59 g/mol
Names and Synonyms:
4-Methyl-3-Nitrobenzoyl Chloride
Benzoyl chloride, 4-methyl-3-nitro-
p-Toluoyl chloride, 3-nitro-
4-Methyl-3-nitrobenzoyl chloride
2-Nitrotoluene-4-carbonyl chloride
3-Nitro-4-methylbenzoyl chloride
3-Nitro-p-toluoyl chloride
Identifiers:
SMILES:
Cc1ccc(C(=O)Cl)cc1[N+](=O)[O-]
InChI:
InChI=1S/C8H6ClNO3/c1-5-2-3-6(8(9)11)4-7(5)10(12)13/h2-4H,1H3
Key Properties
Boiling Point
139-140 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
11 °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 | 199.59 g/mol | CAS Common Chemistry |
| 199.593 g/mol | RDKit | |
| 199.003620732 g/mol | RDKit | |
| Boiling Point | 139-140 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC=C(C(=C1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClNO3/c1-5-2-3-6(8(9)11)4-7(5)10(12)13/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DXMHBBURYDVYAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 11 °C | CAS Common Chemistry |
| Name | 4-Methyl-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 |
| LogP | 2.2822200000000006 | RDKit |
| Molar Refractivity | 48.01690000000001 | RDKit |
