Barium(2+) dichloride
货号 B8815432
分子量: 208.23 g/mol
InChI 键: WDIHJSXYQDMJHN-UHFFFAOYSA-L
注意: 仅供研究使用。不适用于人类或兽医用途。
Patent
US05262148
Procedure details
Aqueous solutions of barium chloride (0.008 mol/1) and sulfuric acid (0.005 mol/1) were prepared by dissolving 1.974 gm of barium chloride (special reagent grade) and 0.505 gm of sulfuric acid (special reagent grade) into 1,000 gm of ion-exchanged water. Each solution was heated at 70° C. The barium chloride solution was added dropwise over a period of 10 minutes to the sulfuric acid solution, while the latter was stirred at 1,000 rpm by a U-shaped blade. After the addition, the mixture was stirred for a further 3 minutes to complete the reaction. The mixture was kept at pH 3.5 during the reaction. After cooling to the room temperature, the reaction mixture was filtered through a 5C filter paper, washed with water, and dried at 105° C. for 2 hours to obtain 1.12 gm of barium sulfate powder.
[Compound]
Name
ion-exchanged
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
barium chloride
Name
sulfuric acid
Name
barium sulfate
Identifiers
|
REACTION_CXSMILES
|
[Cl-:1].[Ba+2:2].[Cl-].[S:4](=[O:8])(=[O:7])([OH:6])[OH:5]>O>[Cl-:1].[Ba+2:2].[Cl-:1].[S:4](=[O:6])(=[O:5])([OH:8])[OH:7].[S:4]([O-:8])([O-:7])(=[O:6])=[O:5].[Ba+2:2] |f:0.1.2,5.6.7,9.10|
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
1.974 g
|
|
Type
|
reactant
|
|
Smiles
|
[Cl-].[Ba+2].[Cl-]
|
|
Name
|
|
|
Quantity
|
0.505 g
|
|
Type
|
reactant
|
|
Smiles
|
S(O)(O)(=O)=O
|
[Compound]
|
Name
|
ion-exchanged
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
|
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
solvent
|
|
Smiles
|
O
|
Step Two
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
[Cl-].[Ba+2].[Cl-]
|
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
S(O)(O)(=O)=O
|
Conditions
Temperature
|
Control Type
|
UNSPECIFIED
|
|
Setpoint
|
70 °C
|
Stirring
|
Type
|
CUSTOM
|
|
Details
|
was stirred at 1,000 rpm by a U-shaped blade
|
|
Rate
|
UNSPECIFIED
|
|
RPM
|
0
|
Other
|
Conditions are dynamic
|
1
|
|
Details
|
See reaction.notes.procedure_details.
|
Workups
ADDITION
|
Type
|
ADDITION
|
|
Details
|
After the addition
|
STIRRING
|
Type
|
STIRRING
|
|
Details
|
the mixture was stirred for a further 3 minutes
|
|
Duration
|
3 min
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
the reaction
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
The mixture was kept at pH 3.5 during the reaction
|
TEMPERATURE
|
Type
|
TEMPERATURE
|
|
Details
|
After cooling to the room temperature
|
FILTRATION
|
Type
|
FILTRATION
|
|
Details
|
the reaction mixture was filtered through a 5C
|
FILTRATION
|
Type
|
FILTRATION
|
|
Details
|
filter paper
|
WASH
|
Type
|
WASH
|
|
Details
|
washed with water
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
dried at 105° C. for 2 hours
|
|
Duration
|
2 h
|
Outcomes
Product
|
Name
|
barium chloride
|
|
Type
|
product
|
|
Smiles
|
[Cl-].[Ba+2].[Cl-]
|
Measurements
| Type | Value | Analysis |
|---|---|---|
| AMOUNT: AMOUNT | 0.008 mol |
|
Name
|
sulfuric acid
|
|
Type
|
product
|
|
Smiles
|
S(O)(O)(=O)=O
|
Measurements
| Type | Value | Analysis |
|---|---|---|
| AMOUNT: AMOUNT | 0.005 mol |
|
Name
|
barium sulfate
|
|
Type
|
product
|
|
Smiles
|
S(=O)(=O)([O-])[O-].[Ba+2]
|
Measurements
| Type | Value | Analysis |
|---|---|---|
| AMOUNT: MASS | 1.12 g |
Source
|
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. |
Patent
US05262148
Procedure details
Aqueous solutions of barium chloride (0.008 mol/1) and sulfuric acid (0.005 mol/1) were prepared by dissolving 1.974 gm of barium chloride (special reagent grade) and 0.505 gm of sulfuric acid (special reagent grade) into 1,000 gm of ion-exchanged water. Each solution was heated at 70° C. The barium chloride solution was added dropwise over a period of 10 minutes to the sulfuric acid solution, while the latter was stirred at 1,000 rpm by a U-shaped blade. After the addition, the mixture was stirred for a further 3 minutes to complete the reaction. The mixture was kept at pH 3.5 during the reaction. After cooling to the room temperature, the reaction mixture was filtered through a 5C filter paper, washed with water, and dried at 105° C. for 2 hours to obtain 1.12 gm of barium sulfate powder.
[Compound]
Name
ion-exchanged
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
barium chloride
Name
sulfuric acid
Name
barium sulfate
Identifiers
|
REACTION_CXSMILES
|
[Cl-:1].[Ba+2:2].[Cl-].[S:4](=[O:8])(=[O:7])([OH:6])[OH:5]>O>[Cl-:1].[Ba+2:2].[Cl-:1].[S:4](=[O:6])(=[O:5])([OH:8])[OH:7].[S:4]([O-:8])([O-:7])(=[O:6])=[O:5].[Ba+2:2] |f:0.1.2,5.6.7,9.10|
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
1.974 g
|
|
Type
|
reactant
|
|
Smiles
|
[Cl-].[Ba+2].[Cl-]
|
|
Name
|
|
|
Quantity
|
0.505 g
|
|
Type
|
reactant
|
|
Smiles
|
S(O)(O)(=O)=O
|
[Compound]
|
Name
|
ion-exchanged
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
|
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
solvent
|
|
Smiles
|
O
|
Step Two
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
[Cl-].[Ba+2].[Cl-]
|
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
S(O)(O)(=O)=O
|
Conditions
Temperature
|
Control Type
|
UNSPECIFIED
|
|
Setpoint
|
70 °C
|
Stirring
|
Type
|
CUSTOM
|
|
Details
|
was stirred at 1,000 rpm by a U-shaped blade
|
|
Rate
|
UNSPECIFIED
|
|
RPM
|
0
|
Other
|
Conditions are dynamic
|
1
|
|
Details
|
See reaction.notes.procedure_details.
|
Workups
ADDITION
|
Type
|
ADDITION
|
|
Details
|
After the addition
|
STIRRING
|
Type
|
STIRRING
|
|
Details
|
the mixture was stirred for a further 3 minutes
|
|
Duration
|
3 min
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
the reaction
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
The mixture was kept at pH 3.5 during the reaction
|
TEMPERATURE
|
Type
|
TEMPERATURE
|
|
Details
|
After cooling to the room temperature
|
FILTRATION
|
Type
|
FILTRATION
|
|
Details
|
the reaction mixture was filtered through a 5C
|
FILTRATION
|
Type
|
FILTRATION
|
|
Details
|
filter paper
|
WASH
|
Type
|
WASH
|
|
Details
|
washed with water
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
dried at 105° C. for 2 hours
|
|
Duration
|
2 h
|
Outcomes
Product
|
Name
|
barium chloride
|
|
Type
|
product
|
|
Smiles
|
[Cl-].[Ba+2].[Cl-]
|
Measurements
| Type | Value | Analysis |
|---|---|---|
| AMOUNT: AMOUNT | 0.008 mol |
|
Name
|
sulfuric acid
|
|
Type
|
product
|
|
Smiles
|
S(O)(O)(=O)=O
|
Measurements
| Type | Value | Analysis |
|---|---|---|
| AMOUNT: AMOUNT | 0.005 mol |
|
Name
|
barium sulfate
|
|
Type
|
product
|
|
Smiles
|
S(=O)(=O)([O-])[O-].[Ba+2]
|
Measurements
| Type | Value | Analysis |
|---|---|---|
| AMOUNT: MASS | 1.12 g |
Source
|
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. |
Patent
US05262148
Procedure details
Aqueous solutions of barium chloride (0.008 mol/1) and sulfuric acid (0.005 mol/1) were prepared by dissolving 1.974 gm of barium chloride (special reagent grade) and 0.505 gm of sulfuric acid (special reagent grade) into 1,000 gm of ion-exchanged water. Each solution was heated at 70° C. The barium chloride solution was added dropwise over a period of 10 minutes to the sulfuric acid solution, while the latter was stirred at 1,000 rpm by a U-shaped blade. After the addition, the mixture was stirred for a further 3 minutes to complete the reaction. The mixture was kept at pH 3.5 during the reaction. After cooling to the room temperature, the reaction mixture was filtered through a 5C filter paper, washed with water, and dried at 105° C. for 2 hours to obtain 1.12 gm of barium sulfate powder.
[Compound]
Name
ion-exchanged
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Identifiers
|
REACTION_CXSMILES
|
[Cl-:1].[Ba+2:2].[Cl-].[S:4](=[O:8])(=[O:7])([OH:6])[OH:5]>O>[Cl-:1].[Ba+2:2].[Cl-:1].[S:4](=[O:6])(=[O:5])([OH:8])[OH:7].[S:4]([O-:8])([O-:7])(=[O:6])=[O:5].[Ba+2:2] |f:0.1.2,5.6.7,9.10|
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
1.974 g
|
|
Type
|
reactant
|
|
Smiles
|
[Cl-].[Ba+2].[Cl-]
|
|
Name
|
|
|
Quantity
|
0.505 g
|
|
Type
|
reactant
|
|
Smiles
|
S(O)(O)(=O)=O
|
[Compound]
|
Name
|
ion-exchanged
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
|
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
solvent
|
|
Smiles
|
O
|
Step Two
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
[Cl-].[Ba+2].[Cl-]
|
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
S(O)(O)(=O)=O
|
Conditions
Temperature
|
Control Type
|
UNSPECIFIED
|
|
Setpoint
|
70 °C
|
Stirring
|
Type
|
CUSTOM
|
|
Details
|
was stirred at 1,000 rpm by a U-shaped blade
|
|
Rate
|
UNSPECIFIED
|
|
RPM
|
0
|
Other
|
Conditions are dynamic
|
1
|
|
Details
|
See reaction.notes.procedure_details.
|
Workups
ADDITION
|
Type
|
ADDITION
|
|
Details
|
After the addition
|
STIRRING
|
Type
|
STIRRING
|
|
Details
|
the mixture was stirred for a further 3 minutes
|
|
Duration
|
3 min
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
the reaction
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
The mixture was kept at pH 3.5 during the reaction
|
TEMPERATURE
|
Type
|
TEMPERATURE
|
|
Details
|
After cooling to the room temperature
|
FILTRATION
|
Type
|
FILTRATION
|
|
Details
|
the reaction mixture was filtered through a 5C
|
FILTRATION
|
Type
|
FILTRATION
|
|
Details
|
filter paper
|
WASH
|
Type
|
WASH
|
|
Details
|
washed with water
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
dried at 105° C. for 2 hours
|
|
Duration
|
2 h
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
[Cl-].[Ba+2].[Cl-]
|
Measurements
| Type | Value | Analysis |
|---|---|---|
| AMOUNT: AMOUNT | 0.008 mol |
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
S(O)(O)(=O)=O
|
Measurements
| Type | Value | Analysis |
|---|---|---|
| AMOUNT: AMOUNT | 0.005 mol |
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
S(=O)(=O)([O-])[O-].[Ba+2]
|
Measurements
| Type | Value | Analysis |
|---|---|---|
| AMOUNT: MASS | 1.12 g |
Source
|
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. |
