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4-Bromo-5-Methyl-3-Isoxazolamine
CAS: 5819-40-9 | C4H5BrN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5819-40-9
Molecular Formula:
C4H5BrN2O
Molecular Mass:
177.00 g/mol
Names and Synonyms:
4-Bromo-5-Methyl-3-Isoxazolamine
3-Isoxazolamine, 4-bromo-5-methyl-
Isoxazole, 3-amino-4-bromo-5-methyl-
4-Bromo-5-methyl-3-isoxazolamine
3-Amino-4-bromo-5-methylisoxazole
4-Bromo-5-methylisoxazol-3-ylamine
4-Bromo-5-methylisoxazole-3-amine
Identifiers:
SMILES:
Cc1o[nH]c(=N)c1Br
InChI:
InChI=1S/C4H5BrN2O/c1-2-3(5)4(6)7-8-2/h1H3,(H2,6,7)
Key Properties
Melting Point
81-82 °C @ Solvent: Cyclohexane
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.00 g/mol | CAS Common Chemistry |
| 177.00099999999998 g/mol | RDKit | |
| 175.95852488 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 31.350399999999997 | RDKit |
