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Benzisoxazole
CAS: 271-95-4 | C7H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
271-95-4
Molecular Formula:
C7H5NO
Molecular Weight:
119.12299999999998 g/mol
Names and Synonyms:
Benzisoxazole
1,2-Benzisoxazole
Indoxazene
1-Oxa-2-azaindene
1-Oxa-2-aza-1H-indene
Benzo[d]isoxazole
Benzo[1,2-d]isoxazole
1,2-Benzoxazole
Identifiers:
SMILES:
c1ccc2oncc2c1
InChI:
InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 119.12 g/mol | Legacy Database |
| density | 1.17 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Benzisoxazole None | Legacy Database |
| cas-boiling-point | 100 °C None | Legacy Database |
| cas-canonical-smile | N=1OC=2C=CC=CC2C1 None | Legacy Database |
| cas-density | 1.1729 g/cm3 @ Temp: 20.4 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H None | Legacy Database |
| cas-inchi-key | InChIKey=KTZQTRPPVKQPFO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 139 °C None | Legacy Database |
| cas-name | 1,2-Benzisoxazole None | Legacy Database |
| wikipedia-name | Benzisoxazole None | Legacy Database |
| LogP | 1.8277999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 119.12299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 119.03711378 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.03 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.009 | RDKit |
