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5-Chloro-3-Phenyl-2,1-Benzisoxazole
CAS: 719-64-2 | C13H8ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
719-64-2
Molecular Formula:
C13H8ClNO
Molecular Mass:
229.67 g/mol
Names and Synonyms:
5-Chloro-3-Phenyl-2,1-Benzisoxazole
2,1-Benzisoxazole, 5-chloro-3-phenyl-
5-Chloro-3-phenyl-2,1-benzisoxazole
3-Phenyl-5-chloro-2,1-benzisoxazole
5-Chloro-3-phenylanthranil
3-Phenyl-5-chloroanthranil
5-Chloro-3-phenylbenz[c]isoxazole
5-Chloro-3-phenyl-2,1-benzisoxazoles
NSC 405896
5-Chloro-3-phenylbenzo[c]isoxazole
Identifiers:
SMILES:
Clc1ccc2noc(-c3ccccc3)c2c1
InChI:
InChI=1S/C13H8ClNO/c14-10-6-7-12-11(8-10)13(16-15-12)9-4-2-1-3-5-9/h1-8H
Key Properties
Melting Point
115-117 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.67 g/mol | CAS Common Chemistry |
| 229.66600000000003 g/mol | RDKit | |
| 229.029441556 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC2=NOC(C=3C=CC=CC3)=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8ClNO/c14-10-6-7-12-11(8-10)13(16-15-12)9-4-2-1-3-5-9/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=MUHJZJKVEQASGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-117 °C | CAS Common Chemistry |
| Name | 5-Chloro-3-phenyl-2,1-benzisoxazole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 26.03 Ų | RDKit |
| LogP | 4.148200000000002 | RDKit |
| Molar Refractivity | 64.45500000000001 | RDKit |
