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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 Weight:
153.56799999999996 g/mol
Names and Synonyms:
2-Chlorobenzoxazole
2-Chloro-1,3-benzoxazole
2-Chlorobenzo[d]oxazole
NSC 8439
2-Chlorobenzoxazole
Benzoxazole, 2-chloro-
Identifiers:
SMILES:
Clc1nc2ccccc2o1
InChI:
InChI=1S/C7H4ClNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 153.56799999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.998141428 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 26.03 Ų | RDKit |
| Physical Properties | LogP | 2.4812000000000003 | RDKit |
| molecular_mass | 153.57 g/mol | Legacy Database | |
| density | 1.32 g/cm³ | Legacy Database | |
| cas-boiling-point | 201.5 °C | Legacy Database | |
| cas-canonical-smile | ClC1=NC=2C=CC=CC2O1 | Legacy Database | |
| cas-density | 1.32 g/cm3 | Legacy Database | |
| cas-inchi | InChI=1S/C7H4ClNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H | Legacy Database | |
| cas-inchi-key | InChIKey=BBVQDWDBTWSGHQ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 7 °C | Legacy Database | |
| cas-name | 2-Chlorobenzoxazole | Legacy Database | |
| Molar | Molar Refractivity | 39.01900000000001 | RDKit |
