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Molecule
3-Amino-6-Bromo-1,2-Benzisoxazole
CAS: 177995-39-0 · C7H5BrN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 177995-39-0
- Molecular Formula
- C7H5BrN2O
- Molecular Mass
- 213.03 g/mol
Identifiers
CAS Registry Number
177995-39-0
SMILES
N=c1[nH]oc2cc(Br)ccc12
InChI Key
CNLHHYURQCSYLB-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrN2O/c8-4-1-2-5-6(3-4)11-10-7(5)9/h1-3H,(H2,9,10)
Names and Synonyms
- 3-Amino-6-Bromo-1,2-Benzisoxazole Synonym
- 1,2-Benzisoxazol-3-amine, 6-bromo- Synonym
- 6-Bromo-1,2-benzisoxazol-3-amine Synonym
- 3-Amino-6-bromo-1,2-benzisoxazole Synonym
- 6-Bromobenzo[d]isoxazol-3-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.03 g/mol | CAS Common Chemistry |
| 213.034 g/mol | RDKit | |
| 214.042 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1C=CC=2C(=NOC2C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrN2O/c8-4-1-2-5-6(3-4)11-10-7(5)9/h1-3H,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=CNLHHYURQCSYLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Amino-6-bromo-1,2-benzisoxazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.78 Ų | RDKit |
| LogP | 2.0028699999999997 | RDKit |
| 2.0029 | RDKit | |
| Molar Refractivity | 44.1194 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 211.95852488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
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 |
|---|
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 = 213.03 g/mol. Edit any field — others recompute live.
