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Triclopyr
CAS: 55335-06-3 | C7H4Cl3NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55335-06-3
Molecular Formula:
C7H4Cl3NO3
Molecular Mass:
256.47 g/mol
Names and Synonyms:
Triclopyr
Acetic acid, 2-[(3,5,6-trichloro-2-pyridinyl)oxy]-
Acetic acid, [(3,5,6-trichloro-2-pyridinyl)oxy]-
Acetic acid, [(3,5,6-trichloro-2-pyridyl)oxy]-
2-[(3,5,6-Trichloro-2-pyridinyl)oxy]acetic acid
3,5,6-Trichloro-2-pyridyloxyacetic acid
Dowco 233
Triclopyr
3,5,6-Trichloro-2-pyridinyloxyacetic acid
Garlon
Garlon 250
Garlon 2
Redeem
Release
3,5,6-TPA
NSC 190671
Remedy
Maxim (auxin)
Maxim
2-[(3,5,6-Trichloropyridinyl)oxy]acetic acid
3,5,6-Trichloro-2-pyridinyloxyethanoic acid
Grandstsnd
Identifiers:
SMILES:
O=C(O)COc1nc(Cl)c(Cl)cc1Cl
InChI:
InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
Key Properties
Melting Point
150.5 °C
CAS Common Chemistry
Density
1.85 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 | 256.47 g/mol | CAS Common Chemistry |
| 256.472 g/mol | RDKit | |
| 254.925676028 g/mol | RDKit | |
| Density | 1.85 g/cm³ | CAS Common Chemistry |
| 1.85 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triclopyr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)COC1=NC(Cl)=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150.5 °C | CAS Common Chemistry |
| Name | Triclopyr | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.42 Ų | RDKit |
| LogP | 2.5052000000000003 | RDKit |
| Molar Refractivity | 52.39780000000001 | RDKit |
