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Molecule
3-(Chloromethyl)-5-(2-Methoxyphenyl)-1,2,4-Oxadiazole
CAS: 175205-61-5 · C10H9ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175205-61-5
- Molecular Formula
- C10H9ClN2O2
- Molecular Mass
- 224.65 g/mol
Identifiers
CAS Registry Number
175205-61-5
SMILES
COc1ccccc1-c1nc(CCl)no1
InChI Key
ZOWLLEBVXDSRDI-UHFFFAOYSA-N
InChI
InChI=1S/C10H9ClN2O2/c1-14-8-5-3-2-4-7(8)10-12-9(6-11)13-15-10/h2-5H,6H2,1H3
Names and Synonyms
- 3-(Chloromethyl)-5-(2-Methoxyphenyl)-1,2,4-Oxadiazole Synonym
- 1,2,4-Oxadiazole, 3-(chloromethyl)-5-(2-methoxyphenyl)- Synonym
- 3-(Chloromethyl)-5-(2-methoxyphenyl)-1,2,4-oxadiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.65 g/mol | CAS Common Chemistry |
| 224.64699999999996 g/mol | RDKit | |
| 224.647 g/mol | RDKit | |
| 224.644 g/mol | chempirical lib | |
| Canonical SMILES | ClCC1=NOC(=N1)C=2C=CC=CC2OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H9ClN2O2/c1-14-8-5-3-2-4-7(8)10-12-9(6-11)13-15-10/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZOWLLEBVXDSRDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Chloromethyl)-5-(2-methoxyphenyl)-1,2,4-oxadiazole | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.150000000000006 Ų | RDKit |
| 48.15 Ų | RDKit | |
| LogP | 2.484 | RDKit |
| Molar Refractivity | 55.84300000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 224.035255208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
100
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40
20
0 ppm
| 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 = 224.65 g/mol. Edit any field — others recompute live.
