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Molecule
Clodinafop-Propargyl
CAS: 105512-06-9 · C17H13ClFNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105512-06-9
- Molecular Formula
- C17H13ClFNO4
- Molecular Mass
- 349.75 g/mol
Identifiers
CAS Registry Number
105512-06-9
SMILES
C#CCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1
InChI Key
JBDHZKLJNAIJNC-LLVKDONJSA-N
InChI
InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1
Names and Synonyms
- Clodinafop-Propargyl Common Name
- Propanoic acid, 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]-, 2-propyn-1-yl ester, (2R)- Synonym
- Propanoic acid, 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]-, 2-propynyl ester, (R)- Synonym
- Propanoic acid, 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]-, 2-propynyl ester, (2R)- Synonym
- CGA 184927 Synonym
- Clodinafop-propargyl Synonym
- Topik Synonym
- (R)-2-[4-[(5-Chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propionic acid 2-propynyl ester Synonym
- Prop-2-ynyl (R)-2-[4-(5-chloro-3-fluoropyridin-2-yloxy)phenoxy]propanoate Synonym
- (R)-(+)-2-[4-(5-Chloro-3-fluoropyridin-2-yloxy)phenoxy]propionic acid propargyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.75 g/mol | CAS Common Chemistry |
| 349.745 g/mol | RDKit | |
| 349.742 g/mol | chempirical lib | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.37 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC#C)C(OC1=CC=C(OC2=NC=C(Cl)C=C2F)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JBDHZKLJNAIJNC-LLVKDONJSA-N | CAS Common Chemistry |
| Melting Point | 59.5 °C | CAS Common Chemistry |
| Name | Clodinafop-propargyl | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.650000000000006 Ų | RDKit |
| 57.65 Ų | RDKit | |
| 57.12 Ų | chempirical lib | |
| LogP | 3.6101000000000028 | RDKit |
| 3.6101 | RDKit | |
| Molar Refractivity | 85.60300000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 349.05171379600006 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.
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MW = 349.75 g/mol; density = 1.370 g/mL. Edit any field — others recompute live.
