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2,4-Dibromophenoxyacetic Acid
CAS: 10129-78-9 | C8H6Br2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10129-78-9
Molecular Formula:
C8H6Br2O3
Molecular Mass:
309.94 g/mol
Names and Synonyms:
2,4-Dibromophenoxyacetic Acid
Acetic acid, 2-(2,4-dibromophenoxy)-
Acetic acid, (2,4-dibromophenoxy)-
2-(2,4-Dibromophenoxy)acetic acid
2,4-Dibromophenoxyacetic acid
Identifiers:
SMILES:
O=C(O)COc1ccc(Br)cc1Br
InChI:
InChI=1S/C8H6Br2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
Key Properties
Melting Point
151.8-153.5 °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 | 309.94 g/mol | CAS Common Chemistry |
| 309.941 g/mol | RDKit | |
| 307.86836825200004 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COC1=CC=C(Br)C=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Br2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=LIIAWXHMVYLFGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151.8-153.5 °C | CAS Common Chemistry |
| Name | 2,4-Dibromophenoxyacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.6750000000000007 | RDKit |
| Molar Refractivity | 54.972800000000014 | RDKit |
