REACTION_CXSMILES
|
[Cl-:1].[Y+3:2].[Cl-].[Cl-].[K].[O-:6][CH2:7][CH3:8].[K+:9]>C(O)C>[O-:6][CH2:7][CH3:8].[Y+3:2].[O-:6][CH2:7][CH3:8].[O-:6][CH2:7][CH3:8].[Cl-:1].[K+:9] |f:0.1.2.3,5.6,8.9.10.11,12.13,^1:4|
|
Name
|
Yttrium chloride
|
Quantity
|
0 (± 1) mol
|
Type
|
reactant
|
Smiles
|
[Cl-].[Y+3].[Cl-].[Cl-]
|
Name
|
|
Quantity
|
0 (± 1) mol
|
Type
|
solvent
|
Smiles
|
C(C)O
|
Name
|
potassium ethoxide
|
Quantity
|
0 (± 1) mol
|
Type
|
reactant
|
Smiles
|
[O-]CC.[K+]
|
Name
|
KOC2H5
|
Quantity
|
0 (± 1) mol
|
Type
|
reactant
|
Smiles
|
O([K])CC
|
Name
|
YCl3
|
Quantity
|
0 (± 1) mol
|
Type
|
reactant
|
Smiles
|
[Cl-].[Y+3].[Cl-].[Cl-]
|
Name
|
|
Quantity
|
0 (± 1) mol
|
Type
|
solvent
|
Smiles
|
C(C)O
|
Type
|
CUSTOM
|
Details
|
stir
|
Rate
|
UNSPECIFIED
|
RPM
|
0
|
Conditions are dynamic
|
1
|
Details
|
See reaction.notes.procedure_details.
|
Type
|
TEMPERATURE
|
Details
|
Under refluxing
|
Name
|
|
Type
|
product
|
Smiles
|
[O-]CC.[Y+3].[O-]CC.[O-]CC
|
Name
|
|
Type
|
product
|
Smiles
|
[Cl-].[K+]
|
Source
|
Open Reaction Database (ORD) |
Description
|
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks. |
REACTION_CXSMILES
|
[Cl-:1].[Y+3:2].[Cl-].[Cl-].[K].[O-:6][CH2:7][CH3:8].[K+:9]>C(O)C>[O-:6][CH2:7][CH3:8].[Y+3:2].[O-:6][CH2:7][CH3:8].[O-:6][CH2:7][CH3:8].[Cl-:1].[K+:9] |f:0.1.2.3,5.6,8.9.10.11,12.13,^1:4|
|
Name
|
Yttrium chloride
|
Quantity
|
0 (± 1) mol
|
Type
|
reactant
|
Smiles
|
[Cl-].[Y+3].[Cl-].[Cl-]
|
Name
|
|
Quantity
|
0 (± 1) mol
|
Type
|
solvent
|
Smiles
|
C(C)O
|
Name
|
potassium ethoxide
|
Quantity
|
0 (± 1) mol
|
Type
|
reactant
|
Smiles
|
[O-]CC.[K+]
|
Name
|
KOC2H5
|
Quantity
|
0 (± 1) mol
|
Type
|
reactant
|
Smiles
|
O([K])CC
|
Name
|
YCl3
|
Quantity
|
0 (± 1) mol
|
Type
|
reactant
|
Smiles
|
[Cl-].[Y+3].[Cl-].[Cl-]
|
Name
|
|
Quantity
|
0 (± 1) mol
|
Type
|
solvent
|
Smiles
|
C(C)O
|
Type
|
CUSTOM
|
Details
|
stir
|
Rate
|
UNSPECIFIED
|
RPM
|
0
|
Conditions are dynamic
|
1
|
Details
|
See reaction.notes.procedure_details.
|
Type
|
TEMPERATURE
|
Details
|
Under refluxing
|
Name
|
|
Type
|
product
|
Smiles
|
[O-]CC.[Y+3].[O-]CC.[O-]CC
|
Name
|
|
Type
|
product
|
Smiles
|
[Cl-].[K+]
|
Source
|
Open Reaction Database (ORD) |
Description
|
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks. |