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Molecule
2,4,5-Trichlorophenoxyacetic Acid
CAS: 93-76-5 · C8H5Cl3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 93-76-5
- Molecular Formula
- C8H5Cl3O3
- Molecular Mass
- 255.48 g/mol
Identifiers
CAS Registry Number
93-76-5
SMILES
O=C(O)COc1cc(Cl)c(Cl)cc1Cl
InChI Key
SMYMJHWAQXWPDB-UHFFFAOYSA-N
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)
Names and Synonyms
- 2,4,5-Trichlorophenoxyacetic Acid Synonym
- Acetic acid, 2-(2,4,5-trichlorophenoxy)- Synonym
- Acetic acid, (2,4,5-trichlorophenoxy)- Synonym
- 2-(2,4,5-Trichlorophenoxy)acetic acid Synonym
- 2,4,5-T Synonym
- Fortex Synonym
- Trioxon Synonym
- (2,4,5-Trichlorophenoxy)acetic acid Synonym
- Verton 2T Synonym
- BCF-Bushkiller Synonym
- Forst U 46 Synonym
- Arbokan Synonym
- Trichlorophenoxyacetic acid Synonym
- NSC 430 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.48 g/mol | CAS Common Chemistry |
| 255.48399999999998 g/mol | RDKit | |
| 255.484 g/mol | RDKit | |
| 255.475 g/mol | chempirical lib | |
| Density | 1.80 g/cm³ | CAS Common Chemistry |
| 1.80 g/cm3 @ 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 |
| 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 |
| 3.1102 | RDKit | |
| Molar Refractivity | 54.602800000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 253.93042705999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 255.48 g/mol; density = 1.800 g/mL. Edit any field — others recompute live.
