sodium thiomersal

Sodium Thimerosal Structural Formula

Structural formula

Business number 016H
Molecular formula C9H9HgNaO2S
Molecular weight 404.81
label

thimerosal,

Thimerosal

Numbering system

CAS number:54-64-8

MDL number:MFCD00013062

EINECS number:200-210-4

RTECS number:OV8400000

BRN number:8169555

PubChem number:24900257

Physical property data

1. Character:Colorless crystal or milky white crystalline powder. Stable in air but not in sunlight


2. Density (g/mL,25/4?): Undetermined


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


4. Melting point (ºC): Zhan232- 233?


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


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


7. Refractive Index: Undetermined


8. Flashpoint (ºC):250


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:1gThe product is dissolved in About1mlWater, about8mlEthanol. Almost insoluble in ether and benzene. 1%Aqueous solutionpHAbout6.7. The solution can be addedETDAAs a stabilizer.

Toxicological data

None

Ecological data

None

Molecular structure data

None

Compute chemical data

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

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: none

6. Topological molecule polar surface area 65.4

7. Heavy Number of atoms: 14

8. Surface charge: 0

9. Complexity: 180

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: 2

Properties and stability

None

Storage method

None

Synthesis method

Prepared from the reaction of phosphorus thiol benzoic acid and ethylmercuric chloride

Purpose

is a disinfectant and antiseptic. It has antibacterial and antimycobacterial effects and is more effective than mercurochrome. It is weaker than mercury chloride, less toxic and irritating. For external use as a skin and mucous membrane disinfectant. (Used for skin wound disinfection, eye and nose mucosal inflammation, urethral lavage, and skin fungal infections.)

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1,2,3-Trichloropropane

1,2,3-Trichloropropane Structural Formula

Structural formula

Business number 02AM
Molecular formula C3H5Cl3
Molecular weight 147
label

Aliphatic halogenated derivatives

Numbering system

CAS number:96-18-4

MDL number:MFCD00000946

EINECS number:202-486-1

RTECS number:TZ9275000

BRN number:1732068

PubChem number:24869995

Physical property data

1. Properties: colorless to light yellow liquid with chloroform smell. [1]

2. Melting point (?): -14.7[2]

3. Boiling point (?): 156.8[3]

4. Relative density (water=1): 1.39 (20?)[4]

5. Relative vapor density (air = 1): 5.0[5]

6. Saturated vapor pressure (kPa): 1.33 (46?)[6]

7. Heat of combustion (kJ/mol): -1733.0[7]

8. Critical pressure (MPa): 3.87[8]

9. Octanol/water partition coefficient: 2.27[9]

10. Flash point (?): 71.1 (CC); 82.2 (OC) [10]

11. Ignition temperature (?): 304[11]

12. Explosion upper limit (%): 12.6[12]

13. Explosion lower limit (%): 3.2[13]

14. Solubility: Slightly soluble in water, soluble in ethanol, ether, oils, lipids, and paraffin. [14]

15. Viscosity (mPa·s, 20ºC): 0.2505

16. Flash point (ºC, closed): 73.3

17. Flash point (ºC, open): 78.9

18. Vapor pressure (kPa, 9.0ºC): 0.13

19. Vapor pressure (kPa, 46.0ºC ): 1.33

20. Heat of evaporation (KJ/mol, b.p.): 40.56

21. Heat of combustion (KJ/mol, liquid): 1735.9

22. Specific heat capacity (KJ/(kg·K), 20ºC): 1.235

23. Volume expansion coefficient (K-1, 20ºC): 0.00096

24. Relative density (25?, 4?): 1.3832

25. Refractive index at room temperature (n25): 1.4812

26. Solubility Parameter (J·cm-3)0.5: 20.148

27.van der Waals area (cm2·mol -1): 8.690×109

28. van der Waals volume (cm3·mol -1): 62.720

29. Gas phase standard claims heat (enthalpy) (kJ·mol-1): -182.9

30 .Liquid phase standard claimed heat (enthalpy) (kJ·mol-1): -230.6

31. Liquid phase standard hot melt (J·mol-1·K-1): 172.4

Toxicological data

1. Acute toxicity[15]

LD50: 108?l (150mg)/kg (rat oral); 369mg/kg ( Mouse oral); 372?l (517mg)/kg (rabbit transdermal)

LC50: 3400mg/m3 (mouse inhalation, 2h)

2. Irritation[16]

Rabbit transdermal: 500?l (24h), mild irritation.

Rabbit eye: 100?l, moderate irritation.

3. Mutagenicity [17] Microbial mutagenicity: Salmonella typhimurium 500ng/dish. DNA damage: human lymphocytes 2mmol/L. Cytogenetic analysis: Rats inhaled 800?g/L. Sister chromatid exchange: hamster lung 300 ?mol/L.

4. Carcinogenicity[18] IARC Carcinogenicity??Comment: G2A, possible human carcinogen.

Ecological data

1. Ecotoxicity[19]

LC50: 42mg/L (7d) (Rainbow killifish); 109mg/L (48h) (Medaka)

EC50: 45mg/L (24h) (Daphnia)

2. Biodegradability [20]

Aerobic biodegradation (h): 4320~8640

Anaerobic biodegradation (h): 17280~34560

3. Non-biodegradability[21]

Photooxidation half-life in air (h): 61~613

First-order hydrolysis half-life (h ): 44

4. Other harmful effects [22] This substance is harmful to the environment and has an accumulation effect in groundwater.

Molecular structure data

1. Molar refractive index: 30.45

2. Molar volume (cm3/mol): 112.5

3. Isotonic specific volume (90.2K ): 264.2

4. Surface tension (dyne/cm): 30.3

5. Polarizability: 12.07

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 25.2

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. It is slightly corrosive to metals. When water is present, it decomposes into highly corrosive hydrogen chloride. Light can accelerate this decomposition. The acidity of 1,2,3-trichloropropane that has been stored or recycled for a long time should be checked before use. Toxic gases are produced during pyrolysis or combustion, so contact with red-hot objects should be avoided.

2. When heated with solid potassium hydroxide, hydrogen chloride is removed, and the main product of the reaction is 1,3-dichloropropene and a small amount of 2,3-dichloropropene. It is heated under pressure with water or sodium bicarbonate aqueous solution in the presence of copper to generate glycerin.

3. Stability[23] Stable

4. Incompatible substances[24] Strong oxidizing agent, strong alkali

5. Conditions to avoid contact[25] Moist air, light, heat

6. Polymerization hazard[26] No polymerization

7. Decomposition products[27] Hydrogen chloride

Storage method

Storage Precautions[28] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants, alkalis, and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. ?-Propylene chloride chlorination method: Propylene is chlorinated at high temperature to obtain allyl chloride. After washing and separation, it is then chlorinated at low temperature and fractionated to obtain the finished product.

2. Dichloroisopropanol Law.

Purpose

1. Used to produce pesticides, organic synthesis, and gas chromatography comparison samples. Used as a paint stripper for varnishes and coatings, and a solvent for engine cleaning. It can also be used as a raw material for pesticides such as chlormequat and Oat Di No. 1.

2. Used as solvent and intermediate. [29]

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aminopurine

Aminopurine Structural Formula

Structural formula

Business number 016G
Molecular formula C19H24N8O7
Molecular weight 440.41
label

4-Amino-PGA,

4-Aminofolic acid,

4-Aminopteroyl-L-glutamic acid

Numbering system

CAS number:54-62-6

MDL number:MFCD00036692

EINECS number:200-209-9

RTECS number:MA1050000

BRN number:69045

PubChem number:24278186

Physical property data

1. Traits: Yellow needle-like crystals. Sensitive to light and air.


2. Density (g/mL,25/4?): Undetermined


3. relative steam Density (g/mL,Air=1) : Undetermined


4. Melting point (ºC): 230~235(decomposition)


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


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


7. Refractive Index: Undetermined


8. Flash point (ºC) : Undetermined


9. Specific rotation (º, C=1, 0.1mol/LSodium hydroxide solution):[?]D20 +18±2°


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 sodium hydroxide solution.

Toxicological data

None

Ecological data

None

Molecular structure data


1. Molar refractive index: 114.27


2. Molar volume (m3/mol):277.1


3. isotonic specific volume (90.2K):883.6


4. Surface Tension (dyne/cm):103.3


5. Polarizability?10-24cm3): 45.30

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP):-2


2. Number of hydrogen bond donors: 6


3. Number of hydrogen bond acceptors: 12


4. Number of rotatable chemical bonds: 9


5. Number of tautomers: 36


6. Topological molecular polar surface area (TPSA):219


7. Number of heavy atoms: 32


8. Surface charge: 0


9. Complexity: 674


10. Number of isotope atoms: 0


11. Determine the number of atomic stereocenters: 1


12. The number of uncertain atomic stereocenters: 0


13. Determine the number of stereocenters of chemical bonds: 0


14. Uncertain number of chemical bond stereocenters: 0


15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed, dry and protected from light.

Synthesis method

None

Purpose

Anti-tumor drugs. It can be used to treat psoriasis skin disease and can also be used to treat acute and subacute childhood leukemia.


Biochemical research. Antifolates.

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