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Molecule
2,4-Db
CAS: 94-82-6 · C10H10Cl2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94-82-6
- Molecular Formula
- C10H10Cl2O3
- Molecular Mass
- 249.09 g/mol
Identifiers
CAS Registry Number
94-82-6
SMILES
O=C(O)CCCOc1ccc(Cl)cc1Cl
InChI Key
YIVXMZJTEQBPQO-UHFFFAOYSA-N
InChI
InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)
Names and Synonyms
- 2,4-Db Synonym
- Butanoic acid, 4-(2,4-dichlorophenoxy)- Synonym
- Butyric acid, 4-(2,4-dichlorophenoxy)- Synonym
- 4-(2,4-Dichlorophenoxy)butanoic acid Synonym
- 2,4-DB Synonym
- Butyrac Synonym
- Butyrac 118 Synonym
- γ-(2,4-Dichlorophenoxy)butyric acid Synonym
- 4-(2,4-Dichlorophenoxy)butyric acid Synonym
- Legumex D Synonym
- 2,4-Dichlorophenoxybutyric acid Synonym
- 2,4-DM Synonym
- Legumex Synonym
- Sys 67 Buratal Synonym
- Buratal Synonym
- NSC 70337 Synonym
- Butyrac 200 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.09 g/mol | CAS Common Chemistry |
| 249.09300000000002 g/mol | RDKit | |
| 249.093 g/mol | RDKit | |
| 249.087 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4-DB | CAS Common Chemistry |
| Boiling Point | 324.35 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCOC1=CC=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=YIVXMZJTEQBPQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-120 °C | CAS Common Chemistry |
| Name | 4-(2,4-Dichlorophenoxy)butyric acid | CAS Common Chemistry |
| 2,4-DB | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.237000000000002 | RDKit |
| 3.237 | RDKit | |
| Molar Refractivity | 58.82680000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 248.00069954 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 = 249.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10Cl2O3.
