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Molecule
5-Bromophthalide
CAS: 64169-34-2 · C8H5BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 64169-34-2
- Molecular Formula
- C8H5BrO2
- Molecular Mass
- 213.03 g/mol
Identifiers
CAS Registry Number
64169-34-2
SMILES
O=C1OCc2cc(Br)ccc21
InChI Key
IUSPXLCLQIZFHL-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4H2
Names and Synonyms
- 5-Bromophthalide Systematic Name
- 1(3H)-Isobenzofuranone, 5-bromo- Synonym
- 5-Bromo-1(3H)-isobenzofuranone Synonym
- 5-Bromoisobenzofuran-1(3H)-one Synonym
- 5-Bromo-2-benzofuran-1(3H)-one Synonym
- 5-Bromophthalide Synonym
- 5-Bromo-3H-isobenzofuran-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.03 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C1OCC2=CC(Br)=CC=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IUSPXLCLQIZFHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | 5-Bromophthalide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.1194999999999995 | RDKit |
| 2.1195 | RDKit | |
| Molar Refractivity | 43.26150000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 211.9472915 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 213.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5BrO2.
