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Molecule
5-Chloro-3-Phenyl-2,1-Benzisoxazole
CAS: 719-64-2 · C13H8ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 719-64-2
- Molecular Formula
- C13H8ClNO
- Molecular Mass
- 229.67 g/mol
Identifiers
CAS Registry Number
719-64-2
SMILES
Clc1ccc2noc(-c3ccccc3)c2c1
InChI Key
MUHJZJKVEQASGY-UHFFFAOYSA-N
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
Names and Synonyms
- 5-Chloro-3-Phenyl-2,1-Benzisoxazole Synonym
- 2,1-Benzisoxazole, 5-chloro-3-phenyl- Synonym
- 5-Chloro-3-phenyl-2,1-benzisoxazole Synonym
- 3-Phenyl-5-chloro-2,1-benzisoxazole Synonym
- 5-Chloro-3-phenylanthranil Synonym
- 3-Phenyl-5-chloroanthranil Synonym
- 5-Chloro-3-phenylbenz[c]isoxazole Synonym
- 5-Chloro-3-phenyl-2,1-benzisoxazoles Synonym
- NSC 405896 Synonym
- 5-Chloro-3-phenylbenzo[c]isoxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.67 g/mol | CAS Common Chemistry |
| 229.66600000000003 g/mol | RDKit | |
| 229.666 g/mol | RDKit | |
| 230.671 g/mol | chempirical lib | |
| 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 |
| 4.1482 | RDKit | |
| Molar Refractivity | 64.45500000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 229.029441556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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.
External Resources
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MW = 229.67 g/mol. Edit any field — others recompute live.
