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Nbd-Cl
CAS: 10199-89-0 | C6H2ClN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10199-89-0
Molecular Formula:
C6H2ClN3O3
Molecular Mass:
199.55 g/mol
Names and Synonyms:
Nbd-Cl
2,1,3-Benzoxadiazole, 4-chloro-7-nitro-
Benzofurazan, 4-chloro-7-nitro-
4-Chloro-7-nitro-2,1,3-benzoxadiazole
7-Chloro-4-nitro-2,1,3-benzoxadiazole
4-Chloro-7-nitrobenzofurazan
7-Chloro-4-nitrobenzo-2-oxa-1,3-diazole
4-Chloro-7-nitro-2,1,3-benzooxadiazole
7-Chloro-4-nitrobenzofurazan
NBD-Cl
4-Chloro-7-nitrobenz-2-oxa-1,3-diazole
7-Nitro-4-chlorobenzofurazan
7-Nitrobenzo-2-oxa-1,3-diazol-4-yl chloride
NSC 228140
4-Chloro-7-nitrobenzo[c][1,2,5]oxadiazole
4-Chloro-7-nitrobezofurazan
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Cl)c2nonc12
InChI:
InChI=1S/C6H2ClN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H
Key Properties
Melting Point
96.5-97.0 °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 | 199.55 g/mol | CAS Common Chemistry |
| 199.55299999999997 g/mol | RDKit | |
| 198.978468604 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 43.4684 | RDKit |
