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Zoxazolamine
CAS: 61-80-3 | C7H5ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61-80-3
Molecular Formula:
C7H5ClN2O
Molecular Mass:
168.58 g/mol
Names and Synonyms:
Zoxazolamine
2-Benzoxazolamine, 5-chloro-
Benzoxazole, 2-amino-5-chloro-
5-Chloro-2-benzoxazolamine
2-Amino-5-chlorobenzoxazole
Flexin
McN-485
Zoxazolamine
5-Chloro-2-aminobenzoxazole
Zoxamin
Zoxine
Deflexol
Flexilon
NSC 24995
5-Chloro-1,3-benzoxazol-2-amine
5-Chlorobenzoxazol-2-amine
5-Chlorobenzoxazol-2-ylamine
5-Chlorobenzo[d]oxazol-2-amine
Identifiers:
SMILES:
N=c1[nH]c2cc(Cl)ccc2o1
InChI:
InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)
Key Properties
Melting Point
184.5 °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 | 168.58 g/mol | CAS Common Chemistry |
| 168.583 g/mol | RDKit | |
| 168.00904046 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC=2OC(=NC2C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=YGCODSQDUUUKIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184.5 °C | CAS Common Chemistry |
| Name | Zoxazolamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.78 Ų | RDKit |
| LogP | 1.89377 | RDKit |
| Molar Refractivity | 41.4294 | RDKit |
