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Molecule
3-Bromomethylbenzisoxazole
CAS: 37924-85-9 · C8H6BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 37924-85-9
- Molecular Formula
- C8H6BrNO
- Molecular Mass
- 212.05 g/mol
Identifiers
CAS Registry Number
37924-85-9
SMILES
BrCc1noc2ccccc12
InChI Key
MAIKTETULSZRED-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrNO/c9-5-7-6-3-1-2-4-8(6)11-10-7/h1-4H,5H2
Names and Synonyms
- 3-Bromomethylbenzisoxazole Synonym
- 1,2-Benzisoxazole, 3-(bromomethyl)- Synonym
- 3-(Bromomethyl)-1,2-benzisoxazole Synonym
- 3-Bromomethylbenzisoxazole Synonym
- 3-Bromomethylbenzo[d]isoxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.05 g/mol | CAS Common Chemistry |
| 212.04600000000002 g/mol | RDKit | |
| 212.046 g/mol | RDKit | |
| 213.054 g/mol | chempirical lib | |
| Canonical SMILES | BrCC1=NOC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrNO/c9-5-7-6-3-1-2-4-8(6)11-10-7/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MAIKTETULSZRED-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3-Bromomethylbenzisoxazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.03 Ų | RDKit |
| LogP | 2.7227000000000006 | RDKit |
| 2.7227 | RDKit | |
| Molar Refractivity | 46.640000000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 210.963275912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 212.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrNO.
