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Molecule
5-Chloro-2-Methylbenzoxazole
CAS: 19219-99-9 · C8H6ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19219-99-9
- Molecular Formula
- C8H6ClNO
- Molecular Mass
- 167.60 g/mol
Identifiers
CAS Registry Number
19219-99-9
SMILES
Cc1nc2cc(Cl)ccc2o1
InChI Key
HJCIGAUHTJBHBQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNO/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3
Names and Synonyms
- 5-Chloro-2-Methylbenzoxazole Systematic Name
- Benzoxazole, 5-chloro-2-methyl- Synonym
- 5-Chloro-2-methylbenzoxazole Synonym
- 2-Methyl-5-chlorobenzoxazole Synonym
- NSC 26192 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.60 g/mol | CAS Common Chemistry |
| 167.59499999999997 g/mol | RDKit | |
| 167.595 g/mol | RDKit | |
| 167.592 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=2OC(=NC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClNO/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HJCIGAUHTJBHBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63 °C | CAS Common Chemistry |
| Name | 5-Chloro-2-methylbenzoxazole | 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 | 2.789620000000001 | RDKit |
| 2.7896 | RDKit | |
| Molar Refractivity | 43.756000000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 167.013791492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
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MW = 167.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClNO.
