BDMAEE – Page 96

oxalate ethyl ester

Published by BDMAEE on 2024-04-01 | Permalink

Structural formula

Business number	06HZ
Molecular formula	C4H7NO3
Molecular weight	117.10
label	NH2COCOOC2H5

Numbering system

CAS number:617-36-7

MDL number:MFCD00008005

EINECS number:210-512-8

RTECS number:None

BRN number:506728

PubChem number:24886880

Physical property data

1. Physical property data

1. Melting point (ºC): 112-115ºC

Toxicological data

None

Ecological data

3. Ecological data:

1 , Other harmful effects: This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

5. Molecular property data:

1, Molar refractive index:25.92

2, Molar volume (m³/mol):98.8

3, Isotonic specific volume (90.2K ): 250.1

4, Surface tension (dyne/cm):41.0

5、 Polarizability (10^-24cm³): 10.27

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.2

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

p>

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 2

6. Topological molecule polar surface area 69.4

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 110

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Properties and stability:

No decomposition products may occur under normal temperatures and pressures.

Storage method

Storage:

Seal the secret container and store it in a sealed main container in a cool place Dry position.

Synthesis method

None

Purpose

None

Resource:allhdi.com

Hexafluoroglutaric acid

Published by BDMAEE on 2024-04-01 | Permalink

Structural formula

Business number	04KS
Molecular formula	C5H2F6O4
Molecular weight	240.06
label	perfluoroglutaric acid, Perfluoroglutaric acid, HOOC(CF2)3COOH, aliphatic compounds

Numbering system

CAS number:376-73-8

MDL number:MFCD00004172

EINECS number:206-813-9

RTECS number:None

BRN number:1801049

PubChem number:24851807

Physical property data

一 , physical property data

Traits ：White crystal

Density (g/mL,25/4℃): Not available

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): 78-88

Boiling point (ºC, normal pressure): 134

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): 134-138

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

Saturation Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Character: Not available

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 ,Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1. Molar refractive index:29.22

2. Molar volume (m³/mol):133.1

3. Isotonic specific volume (90.2K):316.9

4. Surface tension (dyne/cm): 32.1

5. Polarizability（10^-24cm³):11.58

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.4

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 10

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 74.6

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 270

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Also known as hexafluoroglutaric acid. It is white crystal at room temperature. Chemically stable and reactive similar to the corresponding alkyl acids

Storage method

None

Synthesis method

It is produced by electrolytic fluorination of corresponding compounds or by the oxidation of fluoroolefins.

Purpose

Can be used to produce polyamide and organofluoroplastics.

Resource:allhdi.com

Mycobromic acid

Published by BDMAEE on 2024-04-01 | Permalink

Structural formula

Business number	053L
Molecular formula	C4H2Br2O3
Molecular weight	257.88
label	2,3-dibromo-2-butenoic acid, Mycobromic acid, furobromic acid, 2,3-Dibromo-4-oxo-2-butenoic acid, 2,3-Dibromo-4-oxo-2-butenoic acid, OHCCBr=CBrCOOH

Numbering system

CAS number:488-11-9

MDL number:MFCD00063745

EINECS number:207-670-5

RTECS number:None

BRN number:1705707

PubChem number:24897300

Physical property data

1. Character: white crystal

2. Density (g/ m³,25/4℃): Undetermined

3. Relative vapor density (g/cm³,AIR=1): Undetermined

4. Melting point (ºC):120-124

5. Boiling point (ºC,Normal pressure): Undetermined

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash Point (ºF): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure (kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of water) partition coefficient : Undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: soluble in water

Toxicological data

None

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1、 Molar refractive index:37.53

2、 Molar Volume（m³/mol)：106.0

3、 Isotonic specific volume (90.2K):305.8

4、 Surface tension（dyne/cm)：69.0

5、 Polarizability(10^-24cm³）：14.88

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.3

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 54.4

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 173

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Save sealed and placed in a ventilated, dry environment

Synthesis method

None

Purpose

None

Resource:allhdi.com

Lithocholic acid

Published by BDMAEE on 2024-04-01 | Permalink

Structural formula

Business number	04TG
Molecular formula	C24H40O3
Molecular weight	376.57
label	lithocholic acid, cholelithic acid, 3A-hydroxycholanic acid, lithocholic acid, 3-HYDROXYCHOLANIC ACID, 3ALPHA-HYDROXYCHOLANIC ACID, 3ALPHA-HYDROXY-5BETA-CHOLANIC ACID, 3ALPHA-HYDROXY-5BETA-CHOLAN-24-OIC ACID, 5BETA-CHOLAN-24-OIC ACID-3A-OL, 5BETA-CHOLAN-24-OIC ACID-3ALPHA-OL, 5BETA-CHOLANIC ACID-3ALPHA-OL, LITHOCHOLIC ACID, Lipoids

Numbering system

CAS number:434-13-9

MDL number:MFCD00003682

EINECS number:207-099-1

RTECS number:FZ2275000

BRN number:None

PubChem number:24896429

Physical property data

一 , physical property data

Traits ：Hexagonal leaflet crystals are obtained from alcohol and from acetic acid Prismatic crystal

Density (g/mL,25/4℃): Not available

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): 184-186

Boiling point (ºC, normal pressure): Not available

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): Not available

Optical rotation (º): 33.7

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%,V/V): Not available

Dissolve Properties:Easily soluble in hot alcohol, slightly soluble in glacial acetic acid , insoluble in petroleum ether, gasoline and water

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 ,Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1、 Molar refractive index:108.05

2、 Molar volume（m³/mol)：350.8

3、 Isotonic specific volume (90.2K):891.0

4、 Surface tension（dyne/cm)：41.5

5、 Polarizability(10^-24cm³）：42.83

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 6.3

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 57.5

7. Number of heavy atoms: 27

8. Surface charge: 0

9. Complexity: 574

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 9

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

Resource:allhdi.com

diethyl chlorophosphite

Published by BDMAEE on 2024-04-01 | Permalink

Structural formula

Business number	0608
Molecular formula	C4H10ClO2P
Molecular weight	156.55
label	Diethyl phosphorochloridite, Diethyl chlorophosphonite, (C2H5O)2PCl

Numbering system

CAS number:589-57-1

MDL number:MFCD00009074

EINECS number:209-652-2

RTECS number:None

BRN number:1098392

PubChem number:24894269

Physical property data

1. Physical property data

1. Boiling point (ºC, normal pressure): 153-155 °C

2. Density: 1.082g/cm3

3. Solubility: Soluble in benzene, tetrahydrofuran, ether, dichloromethane and acetonitrile.

Toxicological data

None yet

Ecological data

3. Ecological data:

1. Other harmful effects: This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

None yet

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 18.5

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 47.3

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability and reactivity:

Materials to avoid: reactive metals, moisture, moisture, alkali, oxides.

Products to be decomposed: carbon monoxide and carbon dioxide, phosphorus oxides, hydrogen chloride.

2. Flammable liquid, highly toxic, sensitive to moisture, needs to be stored in nitrogen. Generally performed in a fume hood.

Storage method

Storage:

Seal the container and store it in a sealed main container in a cool, dry place.

Synthesis method

It is prepared by the direct reaction of phosphorus trichloride and triethyl phosphite under the action of absolute ethanol or sodium ethoxide.

Purpose

None

Resource:allhdi.com

3-fluoro-2-hydroxybenzoic acid

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	04AQ
Molecular formula	C7H5FO3
Molecular weight	156.11
label	3-Fluorosalicylic acid, 3-Fluoro-salicylic acid, Aromatic carboxylic acids

Numbering system

CAS number:341-27-5

MDL number:MFCD00153167

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): Not available

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): 142

Boiling point (ºC, normal pressure): Not available

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): Not available

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 ,Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1. Molar refractive index: 35.05

2. Molar Volume (m³/mol）：104.6

3. isotonic specific volume (90.2K):291.5

4. Surface Tension (dyne/cm):60.3

5. Polarizability（10^-24cm³): 13.89

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 4

6. Topological molecule polar surface area 57.5

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 160

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

2-(4-Aminophenyl)-1,1,1,3,3,3-hexafluoro-2-propanol

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	07FG
Molecular formula	C9H7F6NO
Molecular weight	259.15
label	2-(4-Aminobenzene)-1,1,1,3,3,3-hexafluoro-2-propanol, 4-(Hexafluoro-2-hydroxyisopropyl)aniline, 2-(4-Aminophenyl)-1,1,1,3,3,3-hexafluoro-2-propanol, 4-(Hexafluoro-2-hydroxyisopropyl)aniline, 4-(2-Hydroxyhexafluoroisopropyl)aniline, aromatic compounds

Numbering system

CAS number:722-92-9

MDL number:MFCD00039258

EINECS number:None

RTECS number:None

BRN number:1473737

PubChem ID:None

Physical property data

1. Character: Crystal

2. Density (g/mL,25/4℃): Undetermined

3. Relative vapor density (g/mL ,Air=1): Undetermined

4. Melting point (ºC):147 -152

5. Boiling point (ºC,Normal pressure): Undetermined

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure (kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of partition coefficient (water): undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

None yet

Ecological data

Slightly hazardous to water. Do not allow undiluted or large quantities of product to come into contact with groundwater, waterways or sewage systems. Do not discharge material into the surrounding environment without government permission

Molecular structure data

1. Molar refractive index: 46.69

2. Molar volume（m³/ mol）：172.1

3. isotonic ratio（90.2K）：405.3

4. Surface Tension(dyne/cm)：30.7

5. Dielectric constant:

6. Dipole moment（10 ^-24cm³)：

7, Polarizability:18.51

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 8

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 46.2

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 252

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Stable under normal temperature and pressure, avoid contact with oxides

Storage method

Keep container tightly sealed Take it out of the container and store it in a cool, dry place

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

3-iodobenzylamine

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	07AX
Molecular formula	C7H8IN
Molecular weight	233.05
label	Meta-iodobenzylamine, 3-iodobenzylamine, 3-Iodobenzenemethanamine, IC6H4CH2NH2, aromatic compounds

Numbering system

CAS number:696-40-2

MDL number:MFCD00192227

EINECS number:000-000-0

RTECS number:None

BRN number:2689602

PubChem number:24846513

Physical property data

1. Appearance: Brown or colorless liquid.

2. Density (g/mL,25/4℃): 1.748

3. Relative vapor density (g/mL,AIR=1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC,Normal pressure): Undetermined

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive index: 1.638-1.64

8. Flash Point (ºC):>110

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure (kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Logarial value of the partition coefficient of water: undetermined

17. Explosion on��（%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: Not soluble in water.

Toxicological data

None yet

Ecological data

Usually not harmful to water, Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 47.61

2. Molar volume（m³/ mol）：131.4

3. Isotonic specific volume（90.2K)：348.7

4. Surface Tension（dyne/cm）：49.4

5. Dielectric constant:

6. Dipole moment（10 ^-24cm³)：

7. Polarizability:18.87

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 85

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Keep away from oxides, light, air, acid.

Storage method

Store in a room filled with dry inert gas Container and place in a cool, dry place. The storage area must be locked and the keys must be given to the technical experts and their assistants. Store away from light. The storage place must be away from oxidants. Do not store it together with acidic substances.

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

m-iodophenol

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	06SS
Molecular formula	C6H5IO
Molecular weight	220.01
label	3-iodophenol, 3-Iodophenol, IC6H4OH

Numbering system

CAS number:626-02-8

MDL number:MFCD00002261

EINECS number:210-923-2

RTECS number:SL5490000

BRN number:2039304

PubChem number:24895915

Physical property data

1. Characteristics: slightly white crystals.

2. Density (g/mL,25/4℃): 42-44

3. Relative vapor density (g/mL,AIR=1): Undetermined

4. Melting point (ºC):

5. Boiling point (ºC,Normal pressure):

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive Index: Undetermined

8 . Flash Point (ºC): >110

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure (kPa,60ºC): NotOK

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of water) partition coefficient: Undetermined

17. Explosion upper limit (%,V/V ): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: slightly soluble in water.

Toxicological data

1, acute toxicity: mice (orally) LD50: 2,900 mg/kg

Since the LD50 of table salt is 3,000 mg/kg span>, BPA has the same acute toxicity as table salt.

Ecological data

For products that are slightly harmful to water, do not let large amounts of products come into contact with groundwater, waterways or sewage systems. Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Moore refraction Rate: 41.04

2. Molar volume (cm³/mol):109.9

3. isotonic ratio (90.2K）：297.8

4. Surface Tension (dyne/cm）：53.9

5. Polarization Rate（10^-24cm³):16.27

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 3

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 74.9

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Keep away from oxides.

Storage method

Store in an airtight container in a cool, dry place. Store away from oxidizing agents. refrigeration.

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

Ethyl pyruvate

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	06HY
Molecular formula	C5H8O3
Molecular weight	116
label	2-Oxopropionic acid ethyl ester, Ethyl pyruvate

Numbering system

CAS number:617-35-6

MDL number:MFCD00009123

EINECS number:210-511-2

RTECS number:None

BRN number:1071466

PubChem number:24901103

Physical property data

Physical property data: 1. Appearance: colorless liquid

2. Melting point -50℃

3. Boiling point 155℃, 147.5℃ (100kPa), 69-71℃ (5.7kPa), 48.5℃ ( 0.67kPa)

4. Relative density 1.0596 (15.5/4℃)

5. Refractive index at room temperature (n²⁰): 1.4052

6. Flash point 45℃

7. Solubility: soluble in ethanol, ether, acetone, slightly soluble in water

8. Relative density (20℃, 4℃ ): 1.0596^15.6

Toxicological data

None yet

Ecological data

3. Ecological data:

1. Other harmful effects: This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 27.01

2. Molar volume (cm³/mol): 111.6

3. Isotonic specific volume (90.2K): 260.8

4. Surface tension (dyne/cm): 29.7

5. Polarizability (10^-24cm³): 10.71

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 2

6. Topological molecule polar surface area 43.4

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 106

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Properties: colorless liquid.

Storage method

Storage:

Seal the container and store it in a sealed main container in a cool, dry place.

Synthesis method

1. Preparation method: Obtained from oxidation of ethyl lactate with potassium permanganate.

2. Preparation method:

In a reaction bottle equipped with a stirrer, thermometer, and dropping funnel, add 130 mL of saturated magnesium sulfate solution and 500 mL of petroleum ether at 30 to 60°C. Ethyl lactate (2) 50g (0.42mol), 20g (0.13mol) potassium dihydrogen phosphate. Cool to 15°C in an ice water bath, add 55g potassium permanganate powder (0.35mol) in batches while stirring, pay attention to the addition speed, wait After the reaction of the previous batch is complete, add the next batch and control the reaction temperature at about 15°C. After the reaction is completed, let it stand and separate the layers. Separate the organic layer, and extract the lower slurry three times with petroleum ether. Combine the organic layers and recover them by distillation After removing petroleum ether, the residue was washed twice with saturated calcium chloride solution, 10 mL each time. Distilled under reduced pressure and collected the fraction at 56~57°C/2.67KPa to obtain 25~27g of ethyl pyruvate (1), yield 51 %～54%.^[1]

Purpose

3. Usage: used in organic synthesis.

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