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Molecule
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 Mass
- 119.12 g/mol
Identifiers
CAS Registry Number
271-95-4
SMILES
c1ccc2oncc2c1
InChI Key
KTZQTRPPVKQPFO-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H
Names and Synonyms
- Benzisoxazole Synonym
- 1,2-Benzisoxazole Synonym
- Indoxazene Synonym
- 1-Oxa-2-azaindene Synonym
- 1-Oxa-2-aza-1H-indene Synonym
- Benzo[d]isoxazole Synonym
- Benzo[1,2-d]isoxazole Synonym
- 1,2-Benzoxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.12 g/mol | CAS Common Chemistry |
| 119.12299999999998 g/mol | RDKit | |
| 119.123 g/mol | RDKit | |
| 120.131 g/mol | chempirical lib | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1729 g/cm3 @ 20.4 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzisoxazole | CAS Common Chemistry |
| Boiling Point | 100 °C | CAS Common Chemistry |
| Canonical SMILES | N=1OC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=KTZQTRPPVKQPFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139 °C | CAS Common Chemistry |
| Name | 1,2-Benzisoxazole | CAS Common Chemistry |
| Benzisoxazole | CAS Common Chemistry | |
| Heavy Atom Count | 9 | 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 | 1.8277999999999999 | RDKit |
| 1.8278 | RDKit | |
| Molar Refractivity | 34.009 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 119.03711378 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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Quick conversion
MW = 119.12 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5NO.
