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5-Chloro-2-Methylbenzoxazole
CAS: 19219-99-9 | C8H6ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19219-99-9
Molecular Formula:
C8H6ClNO
Molecular Mass:
167.60 g/mol
Names and Synonyms:
5-Chloro-2-Methylbenzoxazole
Benzoxazole, 5-chloro-2-methyl-
5-Chloro-2-methylbenzoxazole
2-Methyl-5-chlorobenzoxazole
NSC 26192
Identifiers:
SMILES:
Cc1nc2cc(Cl)ccc2o1
InChI:
InChI=1S/C8H6ClNO/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3
Key Properties
Melting Point
63 °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 | 167.60 g/mol | CAS Common Chemistry |
| 167.59499999999997 g/mol | RDKit | |
| 167.013791492 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 43.756000000000014 | RDKit |
