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Molecule
2,1,3-Benzoxadiazole-5-Carbonyl Chloride
CAS: 126147-86-2 · C7H3ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 126147-86-2
- Molecular Formula
- C7H3ClN2O2
- Molecular Mass
- 182.57 g/mol
Identifiers
CAS Registry Number
126147-86-2
SMILES
O=C(Cl)c1ccc2nonc2c1
InChI Key
ODCMBRSQNVPDOK-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClN2O2/c8-7(11)4-1-2-5-6(3-4)10-12-9-5/h1-3H
Names and Synonyms
- 2,1,3-Benzoxadiazole-5-Carbonyl Chloride Systematic Name
- 2,1,3-Benzoxadiazole-5-carbonyl chloride Synonym
- 5-Benzofurazancarbonyl chloride Synonym
- Benzo[1,2,5]oxadiazole-5-carbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.57 g/mol | CAS Common Chemistry |
| 182.566 g/mol | RDKit | |
| 183.571 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C=1C=CC2=NON=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClN2O2/c8-7(11)4-1-2-5-6(3-4)10-12-9-5/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=ODCMBRSQNVPDOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,1,3-Benzoxadiazole-5-carbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.99 Ų | RDKit |
| 51.02 Ų | chempirical lib | |
| LogP | 1.6018 | RDKit |
| Molar Refractivity | 41.987500000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 181.988305016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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
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MW = 182.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3ClN2O2.
