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2,6-Dichlorobenzoxazole
CAS: 3621-82-7 | C7H3Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3621-82-7
Molecular Formula:
C7H3Cl2NO
Molecular Mass:
188.01 g/mol
Names and Synonyms:
2,6-Dichlorobenzoxazole
Benzoxazole, 2,6-dichloro-
2,6-Dichlorobenzoxazole
2,6-Dichlorobenzo[d]oxazole
2,6-Dichloro-1,3-benzooxazole
2,6-Dichloro-1,3-benzoxazole
Identifiers:
SMILES:
Clc1ccc2nc(Cl)oc2c1
InChI:
InChI=1S/C7H3Cl2NO/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H
Key Properties
Melting Point
56-57 °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 | 188.01 g/mol | CAS Common Chemistry |
| 188.01299999999998 g/mol | RDKit | |
| 186.959169076 g/mol | RDKit | |
| Canonical SMILES | ClC1=NC=2C=CC(Cl)=CC2O1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2NO/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=LVVQTPZQNHQLOM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56-57 °C | CAS Common Chemistry |
| Name | 2,6-Dichlorobenzoxazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.03 Ų | RDKit |
| LogP | 3.1346 | RDKit |
| Molar Refractivity | 44.029 | RDKit |
