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2,4,5-Trichlorophenoxyacetic Acid
CAS: 93-76-5 | C8H5Cl3O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
93-76-5
Molecular Formula:
C8H5Cl3O3
Molecular Mass:
255.48 g/mol
Names and Synonyms:
2,4,5-Trichlorophenoxyacetic Acid
Acetic acid, 2-(2,4,5-trichlorophenoxy)-
Acetic acid, (2,4,5-trichlorophenoxy)-
2-(2,4,5-Trichlorophenoxy)acetic acid
2,4,5-T
Fortex
Trioxon
(2,4,5-Trichlorophenoxy)acetic acid
Verton 2T
BCF-Bushkiller
Forst U 46
Arbokan
Trichlorophenoxyacetic acid
NSC 430
Identifiers:
SMILES:
O=C(O)COc1cc(Cl)c(Cl)cc1Cl
InChI:
InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)
Key Properties
Melting Point
153 °C
CAS Common Chemistry
Density
1.80 g/cm³
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 | 255.48 g/mol | CAS Common Chemistry |
| 255.48399999999998 g/mol | RDKit | |
| 253.93042705999997 g/mol | RDKit | |
| Density | 1.80 g/cm³ | CAS Common Chemistry |
| 1.80 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4,5-Trichlorophenoxyacetic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)COC1=CC(Cl)=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=SMYMJHWAQXWPDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153 °C | CAS Common Chemistry |
| Name | Trichlorophenoxyacetic acid | CAS Common Chemistry |
| 2,4,5-Trichlorophenoxyacetic acid | CAS Common Chemistry | |
| Heavy Atom Count | 14 | 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 | 3.1102000000000007 | RDKit |
| Molar Refractivity | 54.602800000000016 | RDKit |
