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2-Chlorobenzoxazole
CAS: 615-18-9 | C7H4ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
615-18-9
Molecular Formula:
C7H4ClNO
Molecular Mass:
153.57 g/mol
Names and Synonyms:
2-Chlorobenzoxazole
Benzoxazole, 2-chloro-
2-Chlorobenzoxazole
NSC 8439
2-Chlorobenzo[d]oxazole
2-Chloro-1,3-benzoxazole
Identifiers:
SMILES:
Clc1nc2ccccc2o1
InChI:
InChI=1S/C7H4ClNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
Key Properties
Boiling Point
201.5 °C
CAS Common Chemistry
Melting Point
7 °C
CAS Common Chemistry
Density
1.32 g/cm³
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 |
| 153.56799999999996 g/mol | RDKit | |
| 152.998141428 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.32 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 201.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=NC=2C=CC=CC2O1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=BBVQDWDBTWSGHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7 °C | CAS Common Chemistry |
| Name | 2-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 | 39.01900000000001 | RDKit |
