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2,4-Dichlorophenoxyacetic Acid
CAS: 94-75-7 | C8H6Cl2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-75-7
Molecular Formula:
C8H6Cl2O3
Molecular Weight:
221.039 g/mol
Names and Synonyms:
2,4-Dichlorophenoxyacetic Acid
Synonym
Acetic acid, 2-(2,4-dichlorophenoxy)-
Synonym
Acetic acid, (2,4-dichlorophenoxy)-
Synonym
2-(2,4-Dichlorophenoxy)acetic acid
Synonym
2,4-D
Synonym
2,4-D Acid
Synonym
2,4-Dichlorphenoxyacetic acid
Synonym
Hedonal (herbicide)
Synonym
Pielik
Synonym
Vidon 638
Synonym
(2,4-Dichlorophenoxy)acetic acid
Synonym
Dichlorophenoxyacetic acid
Synonym
Foredex 75
Synonym
Verton 2D
Synonym
B-Selektonon
Synonym
Dicopur
Synonym
Fernimine
Synonym
Netagrone
Synonym
Ipaner
Synonym
2,4-PA
Synonym
Hedonal
Synonym
Diclordon
Synonym
2,4-Dichlorophenoxyethanoic acid
Synonym
Mota Maskros
Synonym
SDMA
Synonym
Deherban
Synonym
Basalcoat
Synonym
Amoxone
Synonym
Aminopielik 50SL
Synonym
Monosan herbi
Synonym
Desormone
Synonym
Tiller S
Synonym
NSC 190751
Synonym
NSC 2925
Synonym
Esterone
Synonym
Isadiamineyeom
Synonym
Dezormon
Synonym
Huragan
Synonym
HM 2010
Synonym
Unison
Synonym
Barrage HF
Synonym
Profiamina
Synonym
Invesamina 480SL
Synonym
Identifiers:
SMILES:
O=C(O)COc1ccc(Cl)cc1Cl
InChI:
InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 221.039 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 219.96939941199997 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 13 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.4568000000000003 | RDKit |
| molecular_mass | 221.04 g/mol | Legacy Database |
| density | 1.42 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2,4-Dichlorophenoxyacetic_acid None | Legacy Database |
| cas-boiling-point | 160 °C @ Press: 0.4 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)COC1=CC=C(Cl)C=C1Cl None | Legacy Database |
| cas-density | 1.42 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) None | Legacy Database |
| cas-inchi-key | InChIKey=OVSKIKFHRZPJSS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 138 °C None | Legacy Database |
| cas-name | (2,4-Dichlorophenoxy)acetic acid None | Legacy Database |
| wikipedia-name | 2,4-Dichlorophenoxyacetic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 49.59280000000002 | RDKit |