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Molecule
3,5-Dinitrobenzoyl Chloride
CAS: 99-33-2 · C7H3ClN2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 99-33-2
- Molecular Formula
- C7H3ClN2O5
- Molecular Mass
- 230.56 g/mol
Identifiers
CAS Registry Number
99-33-2
SMILES
O=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChI Key
NNOHXABAQAGKRZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClN2O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H
Names and Synonyms
- 3,5-Dinitrobenzoyl Chloride Systematic Name
- Benzoyl chloride, 3,5-dinitro- Synonym
- 3,5-Dinitrobenzoyl chloride Synonym
- 3,5-Dinitrobenzoic acid chloride Synonym
- NSC 2697 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.56 g/mol | CAS Common Chemistry |
| 230.563 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3,5-Dinitrobenzoyl_chloride | CAS Common Chemistry |
| Name | 3,5-Dinitrobenzoyl chloride | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=1C=C(C=C(C1)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClN2O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=NNOHXABAQAGKRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74 °C | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.35 Ų | RDKit |
| 93.67 Ų | chempirical lib | |
| LogP | 1.8820000000000001 | RDKit |
| 1.882 | RDKit | |
| Molar Refractivity | 49.9343 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 229.973048876 g/mol | RDKit |
| Boiling Point | 211-213 °C @ 16 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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100
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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 = 230.56 g/mol. Edit any field — others recompute live.
