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Molecule
4-Bromo-5-Methyl-3-Isoxazolamine
CAS: 5819-40-9 · C4H5BrN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5819-40-9
- Molecular Formula
- C4H5BrN2O
- Molecular Mass
- 177.00 g/mol
Identifiers
CAS Registry Number
5819-40-9
SMILES
Cc1o[nH]c(=N)c1Br
InChI Key
JEZOZNWEHSNXPQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H5BrN2O/c1-2-3(5)4(6)7-8-2/h1H3,(H2,6,7)
Names and Synonyms
- 4-Bromo-5-Methyl-3-Isoxazolamine Systematic Name
- 3-Isoxazolamine, 4-bromo-5-methyl- Synonym
- Isoxazole, 3-amino-4-bromo-5-methyl- Synonym
- 4-Bromo-5-methyl-3-isoxazolamine Synonym
- 3-Amino-4-bromo-5-methylisoxazole Synonym
- 4-Bromo-5-methylisoxazol-3-ylamine Synonym
- 4-Bromo-5-methylisoxazole-3-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.00 g/mol | CAS Common Chemistry |
| 177.00099999999998 g/mol | RDKit | |
| 177.001 g/mol | RDKit | |
| 178.009 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1C(=NOC1C)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H5BrN2O/c1-2-3(5)4(6)7-8-2/h1H3,(H2,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=JEZOZNWEHSNXPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81-82 °C @ Solvent: Cyclohexane | CAS Common Chemistry |
| Name | 4-Bromo-5-methyl-3-isoxazolamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.78 Ų | RDKit |
| LogP | 1.1580899999999998 | RDKit |
| 1.1581 | RDKit | |
| Molar Refractivity | 31.350399999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 175.95852488 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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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 = 177.00 g/mol. Edit any field — others recompute live.
