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Molecule
3-Bromophthalide
CAS: 6940-49-4 · C8H5BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6940-49-4
- Molecular Formula
- C8H5BrO2
- Molecular Mass
- 213.03 g/mol
Identifiers
CAS Registry Number
6940-49-4
SMILES
O=C1OC(Br)c2ccccc21
InChI Key
CLMSHAWYULIVFQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrO2/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7H
Names and Synonyms
- 3-Bromophthalide Systematic Name
- 1(3H)-Isobenzofuranone, 3-bromo- Synonym
- Phthalide, 3-bromo- Synonym
- 1(3H)-Isobenzofuranone, 3-bromo-, (±)- Synonym
- 3-Bromo-1(3H)-isobenzofuranone Synonym
- Phthalidyl bromide Synonym
- 3-Bromophthalide Synonym
- (±)-3-Bromophthalide Synonym
- (±)-3-Bromo-1(3H)-isobenzofuranone Synonym
- NSC 60137 Synonym
- 3-Bromo-3H-isobenzofuran-1-one Synonym
- 3-Bromo-3H-2-benzofuran-1-one Synonym
- 3-Bromo-1,3-dihydro-2-benzofuran-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=C1OC(Br)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrO2/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7H | CAS Common Chemistry |
| InChI Key | InChIKey=CLMSHAWYULIVFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78 °C | CAS Common Chemistry |
| Name | 3-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 | 2.2504999999999997 | RDKit |
| 2.2505 | RDKit | |
| Molar Refractivity | 43.525500000000015 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 |
| Boiling Point | 114-116 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 213.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5BrO2.
