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Fluroxypyr
CAS: 69377-81-7 | C7H5Cl2FN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69377-81-7
Molecular Formula:
C7H5Cl2FN2O3
Molecular Mass:
255.03 g/mol
Names and Synonyms:
Fluroxypyr
Acetic acid, 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]-
Acetic acid, [(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]-
2-[(4-Amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid
[(4-Amino-3,5-dichloro-6-fluoro-2-pyridyl)oxy]acetic acid
Fluroxypyr
EF 689
Shuangzhiling
Starane Advanced
StareDown
Vista XRT
Vista
Identifiers:
SMILES:
Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl
InChI:
InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)
Key Properties
Melting Point
232 °C
CAS Common Chemistry
Density
1.09 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 | 255.03 g/mol | CAS Common Chemistry |
| 255.03199999999998 g/mol | RDKit | |
| 253.9661256 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.09 g/cm3 @ Temp: 24 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Fluroxypyr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)COC1=NC(F)=C(Cl)C(N)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 232 °C | CAS Common Chemistry |
| Name | Fluroxypyr | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 85.44000000000001 Ų | RDKit |
| LogP | 1.5731 | RDKit |
| Molar Refractivity | 51.7582 | RDKit |
