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3-methylpentane

admin 5月 13th, 2024 News

3-methylpentane structural formula

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

admin 5月 13th, 2024 News

5-iodo-2'-deoxyuridine structural formula

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-?-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): [?]_D²⁵+7.4° (C=0.108, in water), [?]_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.

2.

Purpose

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

2,3-dibromo-1-propanol

admin 5月 13th, 2024 News

2,3-dibromo-1-propanol structural formula

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: 100?L/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: 203?g/plate;

Microbial Salmonella Typhimurium mutation: 3300?g/plate; Hamster cell mutation experiment: 20?mol/L ;

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

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

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

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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.

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3-methylpentane

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Compute chemical data

Properties and stability

Storage method

Synthesis method

Purpose

5-iodo-2′-deoxyuridine

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Compute chemical data

Properties and stability

Storage method

Synthesis method

Purpose

2,3-dibromo-1-propanol

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Compute chemical data

Properties and stability

Storage method

Synthesis method

Purpose

PRODUCT