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Molecule
3,5-Dichloro-4-Oxo-1(4H)-Pyridineacetic Acid
CAS: 56187-37-2 · C7H5Cl2NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56187-37-2
- Molecular Formula
- C7H5Cl2NO3
- Molecular Mass
- 222.03 g/mol
Identifiers
CAS Registry Number
56187-37-2
SMILES
O=C(O)Cn1cc(Cl)c(=O)c(Cl)c1
InChI Key
MFMXEEQESUEMSB-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Cl2NO3/c8-4-1-10(3-6(11)12)2-5(9)7(4)13/h1-2H,3H2,(H,11,12)
Names and Synonyms
- 3,5-Dichloro-4-Oxo-1(4H)-Pyridineacetic Acid Synonym
- 1(4H)-Pyridineacetic acid, 3,5-dichloro-4-oxo- Synonym
- 3,5-Dichloro-4-oxo-1(4H)-pyridineacetic acid Synonym
- 3,5-Dichloro-4-pyridone-1-acetic acid Synonym
- 2-(3,5-Dichloro-4-oxopyridin-1-yl)acetic acid Synonym
- 2-(3,5-Dichloro-4-oxopyridin-1(4H)-yl)acetic acid Synonym
- 2-(3,5-Dichloro-4-oxo-1,4-dihydropyridin-1-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.03 g/mol | CAS Common Chemistry |
| 222.027 g/mol | RDKit | |
| 222.021 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C(Cl)=CN(C=C1Cl)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl2NO3/c8-4-1-10(3-6(11)12)2-5(9)7(4)13/h1-2H,3H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=MFMXEEQESUEMSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Dichloro-4-oxo-1(4H)-pyridineacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.3 Ų | RDKit |
| LogP | 1.2397 | RDKit |
| 1.32 | chempirical lib | |
| Molar Refractivity | 48.357800000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 220.96464838 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 222.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5Cl2NO3.
