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4-Bromophthalic Anhydride
CAS: 86-90-8 | C8H3BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86-90-8
Molecular Formula:
C8H3BrO3
Molecular Mass:
227.01 g/mol
Names and Synonyms:
4-Bromophthalic Anhydride
1,3-Isobenzofurandione, 5-bromo-
Phthalic anhydride, 4-bromo-
5-Bromo-1,3-isobenzofurandione
4-Bromophthalic anhydride
5-Bromoisobenzofuran-1,3-dione
5-Bromophthalic acid anhydride
5-Bromo-2-benzofuran-1,3-dione
5-Bromo-1,3-dihydro-2-benzofuran-1,3-dione
Identifiers:
SMILES:
O=C1OC(=O)c2cc(Br)ccc21
InChI:
InChI=1S/C8H3BrO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H
Key Properties
Boiling Point
305-309 °C
CAS Common Chemistry
Melting Point
107 °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 | 227.01 g/mol | CAS Common Chemistry |
| 227.01299999999998 g/mol | RDKit | |
| 225.926556056 g/mol | RDKit | |
| Boiling Point | 305-309 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C2=CC(Br)=CC=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H3BrO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=BCKVHOUUJMYIAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107 °C | CAS Common Chemistry |
| Name | 4-Bromophthalic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.7596999999999998 | RDKit |
| Molar Refractivity | 43.888000000000005 | RDKit |
