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Molecule
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
Identifiers
CAS Registry Number
55335-06-3
SMILES
O=C(O)COc1nc(Cl)c(Cl)cc1Cl
InChI Key
REEQLXCGVXDJSQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
Names and Synonyms
- Triclopyr Common Name
- Acetic acid, 2-[(3,5,6-trichloro-2-pyridinyl)oxy]- Synonym
- Acetic acid, [(3,5,6-trichloro-2-pyridinyl)oxy]- Synonym
- Acetic acid, [(3,5,6-trichloro-2-pyridyl)oxy]- Synonym
- 2-[(3,5,6-Trichloro-2-pyridinyl)oxy]acetic acid Synonym
- 3,5,6-Trichloro-2-pyridyloxyacetic acid Synonym
- Dowco 233 Synonym
- Triclopyr Synonym
- 3,5,6-Trichloro-2-pyridinyloxyacetic acid Synonym
- Garlon Synonym
- Garlon 250 Synonym
- Garlon 2 Synonym
- Redeem Synonym
- Release Synonym
- 3,5,6-TPA Synonym
- NSC 190671 Synonym
- Remedy Synonym
- Maxim (auxin) Synonym
- Maxim Synonym
- 2-[(3,5,6-Trichloropyridinyl)oxy]acetic acid Synonym
- 3,5,6-Trichloro-2-pyridinyloxyethanoic acid Synonym
- Grandstsnd Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.47 g/mol | CAS Common Chemistry |
| 256.472 g/mol | RDKit | |
| 256.463 g/mol | chempirical lib | |
| 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 |
| 58.89 Ų | chempirical lib | |
| LogP | 2.5052000000000003 | RDKit |
| 2.5052 | RDKit | |
| Molar Refractivity | 52.39780000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 254.925676028 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 256.47 g/mol; density = 1.850 g/mL. Edit any field — others recompute live.
