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Molecule
Nbd-Cl
CAS: 10199-89-0 · C6H2ClN3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10199-89-0
- Molecular Formula
- C6H2ClN3O3
- Molecular Mass
- 199.55 g/mol
Identifiers
CAS Registry Number
10199-89-0
SMILES
O=[N+]([O-])c1ccc(Cl)c2nonc12
InChI Key
IGHBXJSNZCFXNK-UHFFFAOYSA-N
InChI
InChI=1S/C6H2ClN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H
Names and Synonyms
- Nbd-Cl Common Name
- 2,1,3-Benzoxadiazole, 4-chloro-7-nitro- Synonym
- Benzofurazan, 4-chloro-7-nitro- Synonym
- 4-Chloro-7-nitro-2,1,3-benzoxadiazole Synonym
- 7-Chloro-4-nitro-2,1,3-benzoxadiazole Synonym
- 4-Chloro-7-nitrobenzofurazan Synonym
- 7-Chloro-4-nitrobenzo-2-oxa-1,3-diazole Synonym
- 4-Chloro-7-nitro-2,1,3-benzooxadiazole Synonym
- 7-Chloro-4-nitrobenzofurazan Synonym
- NBD-Cl Synonym
- 4-Chloro-7-nitrobenz-2-oxa-1,3-diazole Synonym
- 7-Nitro-4-chlorobenzofurazan Synonym
- 7-Nitrobenzo-2-oxa-1,3-diazol-4-yl chloride Synonym
- NSC 228140 Synonym
- 4-Chloro-7-nitrobenzo[c][1,2,5]oxadiazole Synonym
- 4-Chloro-7-nitrobezofurazan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.55 g/mol | CAS Common Chemistry |
| 199.55299999999997 g/mol | RDKit | |
| 199.553 g/mol | RDKit | |
| 200.558 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(Cl)C2=NON=C21 | CAS Common Chemistry |
| InChI | InChI=1S/C6H2ClN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=IGHBXJSNZCFXNK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96.5-97.0 °C | CAS Common Chemistry |
| Name | NBD-Cl | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.06 Ų | RDKit |
| LogP | 1.7843999999999998 | RDKit |
| 1.7844 | RDKit | |
| Molar Refractivity | 43.4684 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 198.978468604 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 199.55 g/mol. Edit any field — others recompute live.
