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Molecule
5-Chlorobenzoxazole
CAS: 17200-29-2 · C7H4ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17200-29-2
- Molecular Formula
- C7H4ClNO
- Molecular Mass
- 153.57 g/mol
Identifiers
CAS Registry Number
17200-29-2
SMILES
Clc1ccc2ocnc2c1
InChI Key
VWMQXAYLHOSRKA-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNO/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H
Names and Synonyms
- 5-Chlorobenzoxazole Synonym
- Benzoxazole, 5-chloro- Synonym
- 5-Chlorobenzoxazole Synonym
- NSC 24984 Synonym
- 5-Chlorobenzo[d]oxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.57 g/mol | CAS Common Chemistry |
| 153.56799999999998 g/mol | RDKit | |
| 153.568 g/mol | RDKit | |
| 154.573 g/mol | chempirical lib | |
| Boiling Point | 201-203 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=2OC=NC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNO/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=VWMQXAYLHOSRKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40-41 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 5-Chlorobenzoxazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.4812000000000003 | RDKit |
| 2.4812 | RDKit | |
| Molar Refractivity | 39.019000000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 152.998141428 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 153.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClNO.
