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3-Bromophthalide
CAS: 6940-49-4 | C8H5BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6940-49-4
Molecular Formula:
C8H5BrO2
Molecular Mass:
213.03 g/mol
Names and Synonyms:
3-Bromophthalide
1(3H)-Isobenzofuranone, 3-bromo-
Phthalide, 3-bromo-
1(3H)-Isobenzofuranone, 3-bromo-, (±)-
3-Bromo-1(3H)-isobenzofuranone
Phthalidyl bromide
3-Bromophthalide
(±)-3-Bromophthalide
(±)-3-Bromo-1(3H)-isobenzofuranone
NSC 60137
3-Bromo-3H-isobenzofuran-1-one
3-Bromo-3H-2-benzofuran-1-one
3-Bromo-1,3-dihydro-2-benzofuran-1-one
Identifiers:
SMILES:
O=C1OC(Br)c2ccccc21
InChI:
InChI=1S/C8H5BrO2/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7H
Key Properties
Boiling Point
114-116 °C @ Press: 0.3 Torr
CAS Common Chemistry
Melting Point
78 °C
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 | 213.03 g/mol | CAS Common Chemistry |
| 211.9472915 g/mol | RDKit | |
| Boiling Point | 114-116 °C @ Press: 0.3 Torr | 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 |
| Molar Refractivity | 43.525500000000015 | RDKit |
