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Molecule
2,6-Dichlorobenzoxazole
CAS: 3621-82-7 · C7H3Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3621-82-7
- Molecular Formula
- C7H3Cl2NO
- Molecular Mass
- 188.01 g/mol
Identifiers
CAS Registry Number
3621-82-7
SMILES
Clc1ccc2nc(Cl)oc2c1
InChI Key
LVVQTPZQNHQLOM-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl2NO/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H
Names and Synonyms
- 2,6-Dichlorobenzoxazole Systematic Name
- Benzoxazole, 2,6-dichloro- Synonym
- 2,6-Dichlorobenzoxazole Synonym
- 2,6-Dichlorobenzo[d]oxazole Synonym
- 2,6-Dichloro-1,3-benzooxazole Synonym
- 2,6-Dichloro-1,3-benzoxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.01 g/mol | CAS Common Chemistry |
| 188.01299999999998 g/mol | RDKit | |
| 188.013 g/mol | RDKit | |
| 189.015 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 186.959169076 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 188.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3Cl2NO.
