Back to Search
Molecule
Pyrithiobac Sodium
CAS: 123343-16-8 · C13H11ClN2NaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123343-16-8
- Molecular Formula
- C13H11ClN2NaO4S
- Molecular Mass
- 349.75 g/mol
Identifiers
CAS Registry Number
123343-16-8
SMILES
COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1.[Na]
InChI Key
UALFPVHPUAEMKU-UHFFFAOYSA-N
InChI
InChI=1S/C13H11ClN2O4S.Na/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18;/h3-6H,1-2H3,(H,17,18);
Names and Synonyms
- Pyrithiobac Sodium Common Name
- Benzoic acid, 2-chloro-6-[(4,6-dimethoxy-2-pyrimidinyl)thio]-, sodium salt (1:1) Synonym
- Benzoic acid, 2-chloro-6-[(4,6-dimethoxy-2-pyrimidinyl)thio]-, sodium salt Synonym
- KIH 2031 Synonym
- DPX-PE 350 Synonym
- Pyrithiobac sodium salt Synonym
- Staple Synonym
- Staple 85SP Synonym
- Pyrithiobac sodium Synonym
- Staple LX Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.75 g/mol | CAS Common Chemistry |
| 349.7510000000001 g/mol | RDKit | |
| 349.751 g/mol | RDKit | |
| 352.642 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C=1C(Cl)=CC=CC1SC=2N=C(OC)C=C(N2)OC | CAS Common Chemistry |
| InChI | InChI=1S/C13H11ClN2O4S.Na/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18;/h3-6H,1-2H3,(H,17,18); | CAS Common Chemistry |
| InChI Key | InChIKey=UALFPVHPUAEMKU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 248 °C | CAS Common Chemistry |
| Name | Pyrithiobac sodium | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 81.54 Ų | RDKit |
| 80.48 Ų | chempirical lib | |
| LogP | 2.615800000000001 | RDKit |
| 2.6158 | RDKit | |
| Molar Refractivity | 83.42430000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| Exact Mass | 349.002574792 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 349.75 g/mol. Edit any field — others recompute live.
