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Molecule
Α-Bromo-1,2-Benzisoxazole-3-Acetic Acid
CAS: 37924-67-7 · C9H6BrNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37924-67-7
- Molecular Formula
- C9H6BrNO3
- Molecular Mass
- 256.06 g/mol
Identifiers
CAS Registry Number
37924-67-7
SMILES
O=C(O)C(Br)c1noc2ccccc12
InChI Key
GOEZDVVTYIWCAJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H6BrNO3/c10-7(9(12)13)8-5-3-1-2-4-6(5)14-11-8/h1-4,7H,(H,12,13)
Names and Synonyms
- Α-Bromo-1,2-Benzisoxazole-3-Acetic Acid Synonym
- 1,2-Benzisoxazole-3-acetic acid, α-bromo- Synonym
- α-Bromo-1,2-benzisoxazole-3-acetic acid Synonym
- 2-(1,2-Benzoxazol-3-yl)-2-bromoacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.06 g/mol | CAS Common Chemistry |
| 256.055 g/mol | RDKit | |
| 257.063 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(Br)C1=NOC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6BrNO3/c10-7(9(12)13)8-5-3-1-2-4-6(5)14-11-8/h1-4,7H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=GOEZDVVTYIWCAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-Bromo-1,2-benzisoxazole-3-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.33 Ų | RDKit |
| 58.89 Ų | chempirical lib | |
| LogP | 2.3484000000000007 | RDKit |
| 2.3484 | RDKit | |
| Molar Refractivity | 53.31280000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 254.953105152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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MW = 256.06 g/mol. Edit any field — others recompute live.
