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5-Chlorobenzoxazole
CAS: 17200-29-2 | C7H4ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17200-29-2
Molecular Formula:
C7H4ClNO
Molecular Mass:
153.57 g/mol
Names and Synonyms:
5-Chlorobenzoxazole
Benzoxazole, 5-chloro-
5-Chlorobenzoxazole
NSC 24984
5-Chlorobenzo[d]oxazole
Identifiers:
SMILES:
Clc1ccc2ocnc2c1
InChI:
InChI=1S/C7H4ClNO/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H
Key Properties
Boiling Point
201-203 °C
CAS Common Chemistry
Melting Point
40-41 °C @ Solvent: Ligroine
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 | 153.57 g/mol | CAS Common Chemistry |
| 153.56799999999998 g/mol | RDKit | |
| 152.998141428 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 39.019000000000005 | RDKit |
