Pyrithiobac

Base Information

• Chemical Name: Pyrithiobac
• CAS No.: 123342-93-8
• Molecular Formula: C13H11ClN2O4S
• Molecular Weight: 326.76
• European Community (EC) Number: 802-784-7
• UNII: 3327Q8RB9O
• DSSTox Substance ID: DTXSID3037703
• Nikkaji Number: J580.120F
• Wikidata: Q27256209
• ChEMBL ID: CHEMBL2251593
• Mol file: 123342-93-8.mol

Synonyms:Pyrithiobac;123342-93-8;Pyrithiobac [ISO];UNII-3327Q8RB9O;2-chloro-6-[(4,6-dimethoxy-2-pyrimidinyl)thio]benzoic acid;3327Q8RB9O;2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid;Benzoic acid, 2-chloro-6-[(4,6-dimethoxy-2-pyrimidinyl)thio]-;2-Chloranyl-6-(4,6-Dimethoxypyrimidin-2-Yl)sulfanyl-Benzoic Acid;2-CHLORO-6-((4,6-DIMETHOXY-2-PYRIMIDINYL)THIO)BENZOIC ACID;PYRITHIOBAC [MI];SCHEMBL117279;Pyrithiobac, analytical standard;CHEMBL2251593;DTXSID3037703;QEGVVEOAVNHRAA-UHFFFAOYSA-N;2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)thio]benzoic acid;NCGC00163877-01;FT-0724008;Q27256209;2-chloro-6-(4,6-dimethoxypyrimidin-2-ylthio)benzoic acid;2-chloro-6-[(4,6-dimethoxy-2pyrimidinyl)thio]benzoic acid;6-chloro-2-(4,6-dimethoxypyrimidin-2-ylthio)benzoic acid;6-chloro-2-[(4,6-dimethoxy-2-pyrimidinyl)thio]benzoic acid;6QK

Chemical Property of Pyrithiobac

Chemical Property:

• Vapor Pressure: 8.97E-13mmHg at 25°C
• Melting Point: 148-151 ºC
• Refractive Index: 1.651
• Boiling Point: 546.4 °C at 760 mmHg
• PKA: 1.91±0.36(Predicted)
• Flash Point: 284.3 °C
• PSA: 106.84000
• Density: 1.51 g/cm³
• LogP: 2.99660
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 326.0128057
• Heavy Atom Count: 21
• Complexity: 351

Purity/Quality:

98% or more ^*data from raw suppliers

Pyrithiobac PESTANAL?, analytical standard ^*data from reagent suppliers

Safty Information:

• Pictogram(s): N
• Hazard Codes: N
• Statements: 50/53
• Safety Statements: 60-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=NC(=N1)SC2=C(C(=CC=C2)Cl)C(=O)O)OC

Technology Process of Pyrithiobac

There total 3 articles about Pyrithiobac which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 82.6%

2-chloro-6-mercapto-benzoic acid (20324-51-0) + 2-chloro-4,6-dimethoxypyrimidine (13223-25-1) → 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)thio]benzoic acid (123342-93-8)

Guidance literature:

With Langlois reagent; caesium carbonate; In N,N-dimethyl acetamide; toluene; acetonitrile; at 110 ℃; for 10h; Reagent/catalyst; Solvent; Temperature;

Reference yield:

2-amino-6-chlorobenzoic acid hydrochloride (100960-33-6) + 4,6-dimethoxy-2-mercapto-pyrimidine (57235-35-5) → 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)thio]benzoic acid (123342-93-8)

Guidance literature:

With hydrogenchloride; sodium hydroxide; sodium nitrite; In water;

Reference yield:

→ 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)thio]benzoic acid (123342-93-8)

Guidance literature:

upstream raw materials:

2-amino-6-chlorobenzoic acid hydrochloride

4,6-dimethoxy-2-mercapto-pyrimidine

2-chloro-6-mercapto-benzoic acid

2-chloro-4,6-dimethoxypyrimidine

Refernces

• 1、 -. "Substituted pyridinesulfonamide compound or its salt, process for preparing the same, and herbicide containing the same". . . Retrieved 2008/06/13.
• 2、 -. "Pyrimidine derivatives, processes for their production, and herbicidal method and compositions". . . Retrieved 2008/06/13.