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Molecule
4-Methyl-3-Nitrobenzoyl Chloride
CAS: 10397-30-5 · C8H6ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10397-30-5
- Molecular Formula
- C8H6ClNO3
- Molecular Mass
- 199.59 g/mol
Identifiers
CAS Registry Number
10397-30-5
SMILES
Cc1ccc(C(=O)Cl)cc1[N+](=O)[O-]
InChI Key
DXMHBBURYDVYAI-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNO3/c1-5-2-3-6(8(9)11)4-7(5)10(12)13/h2-4H,1H3
Names and Synonyms
- 4-Methyl-3-Nitrobenzoyl Chloride Systematic Name
- Benzoyl chloride, 4-methyl-3-nitro- Synonym
- p-Toluoyl chloride, 3-nitro- Synonym
- 4-Methyl-3-nitrobenzoyl chloride Synonym
- 2-Nitrotoluene-4-carbonyl chloride Synonym
- 3-Nitro-4-methylbenzoyl chloride Synonym
- 3-Nitro-p-toluoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.59 g/mol | CAS Common Chemistry |
| 199.593 g/mol | RDKit | |
| 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 |
| 60.21 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 2.2822200000000006 | RDKit |
| 2.2822 | RDKit | |
| Molar Refractivity | 48.01690000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 199.003620732 g/mol | RDKit |
| Boiling Point | 139-140 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 199.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClNO3.
