PU Technology – Page 179

sodium thiomersal

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.)

1,2,3-Trichloropropane

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

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

2. Irritation^[16]

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

Rabbit eye: 100μl, moderate irritation.

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

aminopurine

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):[α]_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.

2-methylbutyraldehyde

Structural formula

Business number	02AL
Molecular formula	C5H10O
Molecular weight	86.13
label	2-formylbutane, a-Methylbutyraldehyde, 2-Methylbutanal, 2-Formylbutane

Numbering system

CAS number:96-17-3

MDL number:MFCD00006984

EINECS number:202-485-6

RTECS number:ES3400000

BRN number:1633540

PubChem number:24896832

Physical property data

1. Properties: colorless to light yellow liquid.

2. Density (g/mL, 20℃): 0.804

3. Relative density (20℃, 4℃): 0.8029

4. Relative Density (25℃, 4℃): 0.7980

5. Boiling point (ºC, normal pressure): 92 ~93

6. Refractive index at room temperature (n²⁰): 1.3896

7. Refractive index _(n²⁰_D): 1.3869

8. Flash point (ºC): 4

9. Refractive index at room temperature (n²⁵): 1.3871

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

11. Vapor pressure (mmHg, ºC): Undetermined

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

17. The upper limit of explosion (%, V/V): Undetermined

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

19. Solubility: Slightly soluble in water, soluble in ethanol, ether, acetone and propylene glycol.

Toxicological data

1. Skin/eye irritation

Open irritation test: rabbit, skin contact: 500mg, severity of reaction: mild.

Standard Draize test: Rabbit, eye contact: 500mg/24H, severity of reaction: severe.

Standard Draize test: Rabbit, eye contact: 500mg/24H, severity of reaction: mild.

Standard Draize test: guinea pig, skin contact: 100%/24H, severity of reaction: moderate.

2. Acute toxicity: Rat oral LD50: 6400mg/kg; Rat inhalation LC50: 14000ppm/4H; Rabbit skin contact LD50: 5730μL/kg; Guinea pig skin contact LD50: >20mg /kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 25.35

2. Molar volume (cm³/mol): 108.7

3. Isotonic specific volume (90.2K ): 237.3

4�� Surface tension (dyne/cm): 22.6

5. Polarizability (10-24cm3): 10.05

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 2

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 41.2

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 2

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. Avoid contact with strong oxidants and air.

2. Exist in flue-cured tobacco leaves and smoke.

3. Naturally found in cheese, fish, and onions.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire, heat sources, anti-static and anti-explosion. The package is sealed and must not come into contact with air. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

1. It is obtained by oxidation of sec-butylmethanol separated from fusel oil. Derived from the reduction of methylbutyric acid.

2. Tobacco: FC, 40.

Purpose

1. Used as food spices.

2. Used for baked goods, frozen dairy products, and pudding.

N-(3-fluorophenyl)anthranilic acid

Structural formula

Business number	016F
Molecular formula	C13H10FNO2
Molecular weight	231.22
label	N-(3-fluorophenyl)anthranilic acid, 2-((3-fluorophenyl)amino)-benzoic acid

Numbering system

CAS number:54-59-1

MDL number:MFCD01675228

EINECS number:None

RTECS number:CB3060000

BRN number:None

PubChem ID:None

Physical property data

None

Toxicological data

1, acute toxicity: mouse abdominal cavity LD50: 362mg/kg;

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 62.55

2. Molar volume (m³/mol): 172.2

3. isotonic specific volume (90.2K):469.8

4. Surface Tension (dyne/cm):55.4

5. Polarizability（10^-24cm³): 24.79

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP):5

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 2

6. Topological molecular polar surface area (TPSA):49.3

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 272

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

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

None

Synthesis method

None

Purpose

None

2-methylbutylamine

Structural formula

Business number	02AK
Molecular formula	C5H13N
Molecular weight	87.16
label	2-Methyl-1-butylamine, 1-amino-2-methylbutane, 1-Amino-2-methylbutane, 2-Methyl-1-butylamine

Numbering system

CAS number:96-15-1

MDL number:MFCD00008147

EINECS number:202-483-5

RTECS number:None

BRN number:1718806

PubChem number:24853176

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20℃): 0.738

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 94-97

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index _(n²⁰_D): 1.4116

8. Flash point (ºC ): 3

9. Specific optical rotation (º): Undetermined

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

11 . Vapor pressure (mmHg, ºC): Undetermined

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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

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

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 28.70

2. Molar volume (cm³/mol): 115.1

3. Isotonic specific volume (90.2K ): 257.4

4. Surface tension (dyne/cm): 25.0

5. Polarizability (10-24cm3): 11.38

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 27.1

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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. Exist in smoke.

Storage method

None

Synthesis method

None

Purpose

Used in organic synthesis.

Pyridoxal-5-phosphate

Structural formula

Business number	016E
Molecular formula	C8H10NO6P
Molecular weight	247.14
label	Pyridoxal phosphate, Pyraldin phosphate, Pyridoxal-5-phosphate

Numbering system

CAS number:54-47-7

MDL number:None

EINECS number:200-208-3

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character:Off-white or yellow powder, Soluble in dilute acid, it is zero Color, yellow in alkali. Virtually odorless and tasteless.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC):140-143℃

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: undetermined

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

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

19. Solubility:Slightly soluble in alcohol, soluble in200 Part of water, insoluble In chloroform, benzene, acetone, ether. Stable in a cold place away from light.

Toxicological data

1, acute toxicity: rat oral LD50: 5900 mg/kg; Rat subcutaneous LD50: 850 mg/kg; Small Mouse oral LD50: 4640 mg/kg; Mouse subcutaneous: 870 mg/kg;
Mouse intravenous LD50: 530 mg/kg; Mouse intramuscular LD50：1150 mg/kg;
2, mutagenicity.�DNA‘s damageTEST system: Bacteria – E. coli: 50umol/L

Ecological data

None

Molecular structure data

1. Molar refractive index: 54.40

2. Molar volume (m³/mol）：150.8

3. isotonic specific volume (90.2K):461.1

4. Surface Tension (dyne/cm):87.3

5. Polarizability（10^-24cm³):21.56

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -1.1

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 7

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 4

6. Topological molecule polar surface area 117

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 292

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

Storage method

This product should be sealed in4℃Save in dry place and away from light.

Synthesis method

None

Purpose

The main drug of vitamin B6, suitable for the treatment of acute and chronic eczema and dermatitis , Urticaria, pustular eruptions, pruritus, seborrheic eczema, scaly eruptions, drug eruptions, angular stomatitis, cheilitis, glossitis, pregnancy reactions, asthma, etc.

3-methylpentane

Structural formula

Business number	02AJ
Molecular formula	C6H14
Molecular weight	86.18
label	3-methylphenol methyl ester, Diethylmethylmethane, (±)-3-methyl-pentene, 3-Methylpentan, 3-Methyl-pentan, spectrum analysis

Numbering system

CAS number:96-14-0

MDL number:MFCD00009342

EINECS number:202-481-4

RTECS number:SA2995500

BRN number:1730734

PubChem number:24885749

Physical property data

1. Properties: Colorless, transparent and volatile liquid. ^[1]

2. Melting point (℃): -118^[2]

3. Boiling point (℃): 63.3^[3]

4. Relative density (water = 1): 0.66^[4]

5. Relative vapor Density (air=1): 2.97^[5]

6. Saturated vapor pressure (kPa): 20.5 (20℃)^[6]

7. Heat of combustion (kJ/mol): -4155.5^[7]

8. Critical temperature (℃): 231.2^[8]

9. Critical pressure (MPa): 3.12^[9]

10. Octanol/water partition coefficient: 3.6^[10]

11. Flash point (℃): <-20^[11]

12. Ignition temperature (℃) ：278^[12]

13. Explosion upper limit (%): 7.0^[13]

14. Explosion lower limit (%) %): 1.2^[14]

15. Solubility: Insoluble in water, slightly soluble in ether, acetone, benzene, soluble in ethanol. ^[15]

16. Critical compression factor: 0.274

17. Critical volume (cm³·mol^-1): 368

18. Critical density (g·cm^-3): 0.234

19. Eccentricity factor: 0.274

20. Lennard-Jones parameter (A): 11.54

21. Lennard-Jones parameter (K): 169.3

22. Solubility parameter (J· cm^-3)^0.5: 14.674

23. van der Waals area (cm²·mol^{– 1}): 9.630×10⁹

24. van der Waals volume (cm³·mol^-1): 68.250

25. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -4189.77

26. Gas phase standard claim Heat (enthalpy) (kJ·mol^-1): -172.09

27. Gas phase standard entropy (J·mol^-1·K^-1): 383.0

28. Gas phase standard free energy of formation (kJ·mol^-1): -3.3

29. Gas phase standard hot melt (J·mol^-1·K^-1): 142.12

30. Liquid phase standard combustion heat (enthalpy) (kJ ·mol^-1): -4159.48

31. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -202.38

32. Liquid phase standard entropy (J·mol^-1·K^-1): 292.55

33. Liquid phase Standard free energy of formation (kJ·mol^-1): -6.83

34. Liquid phase standard hot melt (J·mol^-1·K ^-1)：190.99

Toxicological data

1. Acute toxicity No data available

2. Irritation No data available

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradable^[16] In the air, when the concentration of hydroxyl radicals is 5.00×10⁵/cm3, the degradation half-life is 2.8d (theoretical).

4. Other harmful effects^[17] This substance may be harmful to the environment , special attention should be paid to the pollution of surface water, soil, atmosphere and drinking water.

Molecular structure data

1. Molar refractive index: 29.80

2. Molar volume (cm³/mol): 127.9

3. Isotonic specific volume (90.2K ): 268.2

4. Surface tension (dyne/cm): 19.3

5. Polarizability (10^-24cm³): 11.81

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.2

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: 19.2

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. Stability^[18] Stability

2. Incompatible substances^[19] Strong oxidants, strong acids, strong bases, halogens

3. Polymerization hazard^[20] No polymerization

Storage method

Storage Precautions^[21] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37℃. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

None

Purpose

Used in organic synthesis and as solvent. ^[22]

5-iodo-2′-deoxyuridine

Structural formula

Business number	016D
Molecular formula	C9H11IN2O5
Molecular weight	354.1
label	2-deoxy-5′-iodouridine, 5′-iodo-2-deoxyuridine, 5′-iododeoxyuracil nucleoside, Herpes net; iodine deoxyuridine, 1-(2-Deoxy-β-D-ribofuranosyl)-5-iodouracil, 2′-Deoxy-5-iodouridine, antiviral drugs

Numbering system

CAS number:54-42-2

MDL number:MFCD00134656

EINECS number:200-207-8

RTECS number:YU7700000

BRN number:30397

PubChem number:24896108

Physical property data

1. Properties: White crystalline powder.

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

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

4. Melting point (ºC): 176~184℃ (decomposition)

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

6. Boiling point (ºC, normal pressure) 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation ( º): [α]_D²⁵+7.4° (C=0.108, in water), [α]_D^{20 sup>+29.0° (C=1, in 1mol/L sodium carbonate)}

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-water (octanol/water) partition coefficient relationship Value: Undetermined

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

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Solubility at 25°C (mg/ml): water 2, ethanol 2.6, ether 0.014, chloroform 0.03, acetone 1.6, ethyl acetate 1.8, dioxane 5.7. It is easily soluble in dilute sodium hydroxide solution and slightly soluble in dilute hydrochloric acid. The aqueous solution is more stable when it is acidic than when it is alkaline.

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 64.75

2. Molar volume (cm³/mol): 164.8

3. Isotonic specific volume (90.2K): 504.2

4. Surface tension (dyne/cm): 87.4

5. Polarizability (10^{– 24}cm³): 25.66

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -1

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 3

6. Topological molecular polar surface area (TPSA): 99.1

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 386

10. Isotopic atoms Quantity: 0

11. Determine the number of atomic stereocenters: 3

12. Uncertain number of atomic stereocenters: 0

13. Determine chemical bond positions Number of stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored in a dry place at 4°C away from light.

Synthesis method

1. There are many production methods. Starting from propargyl alcohol, through oxidation; esterification, and then cyclization with 2- aminooxazoline nucleoside, can be obtained 2,2-oxo-pyrimidine nucleoside is then acylated, brominated, catalytically hydrogenated, and hydrolyzed to obtain iodine glycoside. 5′- deoxycytosine nucleotides can be prepared from fish essence, and iodine glycosides can also be prepared after further processing.

Purpose

1. Used for biochemical research. Tracheitis virus testing. Treat herpes simplex keratitis.

2,3-dibromo-1-propanol

Structural formula

Business number	02AH
Molecular formula	C3H6Br2O
Molecular weight	217.89
label	2,3-Dibromopropanol, Allyl alcohol dibromide, 2,3-Dibromopropanol, 2,3-Dibromo-1-propanol, 1,2-Dibromopropan-3-ol, flame retardant, Multifunctional solvent

Numbering system

CAS number:96-13-9

MDL number:MFCD00004699

EINECS number:202-480-9

RTECS number:UB0175000

BRN number:1719127

PubChem number:24893858

Physical property data

1. Properties: colorless oily liquid.

2. Density (g/mL, 20/4℃): 2.14

3. Boiling point (ºC, normal pressure): 219^d

4. Boiling point (ºC, 1.6KPa): 101

5. Refractive index (n20ºC): 1.5625

6. Flash point (ºC): 110

4. p>

7. Solubility: Soluble in alcohol, ether, benzene, acetone and acetic acid, slightly soluble in water.

Toxicological data

1. Skin/eye irritation: Standard Draize test: rabbit, eye contact: 100μL/24H, severity of reaction: severe.

2. Acute toxicity: Oral LD50 in rats: 681mg/kg; Inhalation LC50 in rats: 9920mg/m³/4H; Intraperitoneal LD50 in mice: 125mg/ kg; Rabbit skin contact LD50: 316mg/kg;

3. Other multiple dose toxicity: Rat by inhalation TCLo: 500mg/kg/4H-3W-I; Rat skin contact TDLo: 11505mg /kg/13W-I;

4. Chronic toxicity/carcinogenicity: Rat skin contact TDLo: 47940mg/kg/51W-I; Mouse skin contact TDLo: 37170mg/kg/42W- I;

5. Mutagenicity: Microbial Salmonella Typhimurium mutation: 203μg/plate;

Microbial Salmonella Typhimurium mutation: 3300μg/plate; Hamster cell mutation experiment: 20μmol/L ;

E. coli mutation: 313μg/plate; Drosophila oral sex chromosome loss and non-disjunction experiment: 500ppm;

Drosophila oral genetic translocation experiment: 500ppm ;DNA damage to rat cells: 1μmol/L;

nbsp; DNA synthesis in rat liver: 100 μmol/L; morphological transformation of hamster embryos: 500 μmol/L;

6. Toxic when taken orally. Irritating to eyes, respiratory system and skin. There is the possibility of irreversible damage to the body.

Ecological data

None

Molecular structure data

1. Molar refractive index: 32.90

2. Molar volume (cm³/mol): 102.3

3. Isotonic specific volume (90.2K ): 269.8

4. Surface tension (dyne/cm): 48.4

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 13.04

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.1

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 32

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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

Stored in a cool and dark place.

Synthesis method

1. Obtained from the addition of propylene alcohol and bromine. Add propylene alcohol to the carbon tetrachloride solvent, perform bromination when adding bromine at 25-27°C, keep the temperature for 1 hour after adding (at 50±2°C), then distill to recover carbon tetrachloride, wash with water and sodium carbonate to pH The value is 7-8, dry, filter and clear, distill under reduced pressure, and collect the 140-160°C (2.66kPa) fraction as the finished product. It can also be produced without solvent: add propylene alcohol into the reaction pot, stir and cool. Add bromine dropwise below 10°C. The dropping speed is preferably such that the reaction temperature does not exceed 20°C. After the addition is completed, stir at room temperature for 1.5 hours, add water and stir for 10 minutes, let it stand, separate the oil layer, add sodium carbonate solution to neutralize it to neutrality. Leave to stand, separate the oil layer, distill under reduced pressure, and collect the 115-125°C (3.99-5.32kPa) fraction to obtain 2,3-dibromo-1-propanol.

2. Preparation method:

In a reaction bottle equipped with a stirrer, thermometer and dropping funnel, add 58g (1.0mol) of propylene alcohol (2) and 100mL of carbon tetrachloride. While cooling in a water bath, slowly add 160g of bromine dropwise. (1.0 mol), control the dropping speed to keep the temperature of the reaction solution at 25~27°C. After the addition is completed, slowly increase the temperature to 50°C and keep the reaction for 1 hour. Carbon tetrachloride was evaporated under reduced pressure, and the residue was washed with water and sodium carbonate solution until neutral. Dry with anhydrous sodium sulfate and distill under reduced pressure. Collect the fraction at 115~125℃/4~5.2kPa to obtain 175g of 2,3-1-propanol (1) with a yield of 80%. ^[1]

Purpose

Used in organic synthesis as solvent and flame retardant. Used as an intermediate for antidote dimercaprol and polyurethane foam, unsaturated polyester, phenolic, epoxy resin and polypropylene flame retardant products.