Organic Chemistry Agent

Can you find synthesis routes for ethanol? Target: CCO
                            

Should return multiple routes with precursors like acetaldehyde (CC=O). If API is down, will show skip message.
                            

What happens when I react benzene with acetyl chloride? 
Reactants: C1=CC=CC=C1.CC(=O)Cl
                            

Should predict acetophenone as main product. Common test for Friedel-Crafts functionality.
                            

Map the atoms in this reaction:
Reactants: CC(=O)Cl.c1ccccc1  
Products: CC(=O)c1ccccc1.Cl
                            

Should return atom-mapped SMILES with numbered atoms showing connectivity changes.
                            

Can you help me find synthesis routes for ethanol? I need to understand what precursors are available.

Target molecule: CCO
                            

Retrosynthetic Analysis for CCO:

Route 1:
Score: 0.95
Precursors: CC=O
Reaction Template: reduction

Route 2: 
Score: 0.87
Precursors: CC(=O)O
Reaction Template: decarboxylation

Task complete.
                            

I need to plan the synthesis of aspirin for my chemistry class. What are the main synthetic approaches?

Target: CC(=O)OC1=CC=CC=C1C(=O)O
                            

Retrosynthetic Analysis for CC(=O)OC1=CC=CC=C1C(=O)O:

Route 1:
Score: 0.89
Precursors: OC1=CC=CC=C1C(=O)O, CC(=O)O
Reaction Template: esterification

Route 2:
Score: 0.75
Precursors: OC1=CC=CC=C1C(=O)O, CC(=O)Cl
Reaction Template: acylation

Task complete.
                            

What products would I get from the reaction of benzene with acetyl chloride? This is for a Friedel-Crafts reaction.

Reactants: C1=CC=CC=C1.CC(=O)Cl
                            

Forward Synthesis Prediction for C1=CC=CC=C1.CC(=O)Cl:

Outcome 1:
Product: CC(=O)C1=CC=CC=C1
Probability: 0.924
Template: friedel_crafts

Outcome 2:
Product: C1=CC=CC=C1
Probability: 0.076
Template: no_reaction

Task complete.
                            

I need to understand the atom mapping for the Friedel-Crafts acylation. Can you map the atoms?

Reactants: CC(=O)Cl.c1ccccc1
Products: CC(=O)c1ccccc1.Cl
                            

Atom-mapped reaction: [CH3:1][C:2](=[O:3])[Cl:4].[c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1>>[CH3:1][C:2](=[O:3])[c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1.[Cl:4]

Task complete.
                            

I'm looking for similar reactions to this Friedel-Crafts acylation. Can you find related reactions?

Reaction: CC(=O)Cl.c1ccccc1>>CC(=O)c1ccccc1.Cl
                            

Similar reactions to CC(=O)Cl.c1ccccc1>>CC(=O)c1ccccc1.Cl:

1. Reaction: CC(=O)Cl.c1ccc(C)cc1>>CC(=O)c1ccc(C)cc1.Cl
   Similarity: 0.892
   Reference: Similar acylation

2. Reaction: CC(=O)Br.c1ccccc1>>CC(=O)c1ccccc1.Br
   Similarity: 0.856
   Reference: Bromide leaving group

Task complete.
                            

I need to predict the regioselectivity for the acylation of toluene. Which position will be preferred?

Substrate: c1ccccc1C
Reagents: CC(=O)Cl
                            

Site selectivity prediction for c1ccccc1C:

Site 1:
  Atom index: 2
  Score: 0.678
  Product: CC(=O)c1ccccc1C

Site 2:
  Atom index: 4
  Score: 0.432
  Product: CC(=O)c1ccc(C)cc1

Task complete.
                            

Problem: "Synthesis encountered an issue accessing the AskCOS API and will skip the task"
Solution: 
- This is the most common current issue
- The AskCOS public API may be down or restricted
- Check https://askcos.mit.edu/ for service status
- Try again later - API availability varies
- This is expected behavior, not a bug
                            

Problem: "Network error accessing AskCOS"
Solution: 
- Check internet connection
- Verify AskCOS server status
- Try again after a brief wait
- The public API has rate limits
                            

Problem: "AskCOS API error: Invalid SMILES"
Solution:
- Verify SMILES string format
- Use simple canonical SMILES
- Check for typos in molecular structure
- Try a chemistry structure validator first
                            

Problem: "No synthetic routes found for [molecule]"
Solution:
- The molecule may be too complex for public API
- Try simpler fragments of the molecule
- Some molecules may not be in the database
- Consider alternative retrosynthetic approaches
                            

Problem: Request times out after 30 seconds
Solution:
- Complex molecules take longer to process
- Try again with simpler structures
- The public API has processing limits
- Consider breaking down the problem
                            

Query: "Design a complete synthetic strategy for taxol starting from simple 
precursors. Include stereochemical considerations and protecting group strategies."

Status: Requires enhanced computational resources and extended API access.
May work for simpler natural products.
                            

Query: "For the synthesis of compound X, what are the optimal reaction conditions 
including temperature, solvent, and catalyst loading?"

Status: Current API focuses on connectivity, not detailed conditions.
Future versions may include reaction condition prediction.
                            

Query: "Compare the costs and commercial availability of starting materials 
for different synthetic routes to aspirin."

Status: Requires integration with chemical supplier databases.
Not currently available through public API.
                            

Query: "Evaluate the safety profiles of intermediates and reagents in this 
synthetic route. Identify any particularly hazardous steps."

Status: Requires safety database integration.
Currently limited to basic chemical structure analysis.
                            

Query: "Calculate the environmental impact and green chemistry metrics 
for this synthetic route."

Status: Requires specialized environmental databases.
Future feature for sustainable chemistry applications.