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2,2-Dimethylbutane

admin 6月 11th, 2024 News

2,2-dimethylbutane structural formula

Structural formula

Business number	01K7
Molecular formula	C6H14
Molecular weight	86.18
label	new hexane, Neohexane, gasoline additives

Numbering system

CAS number:75-83-2

MDL number:MFCD00009321

EINECS number:200-906-8

RTECS number:EJ9300000

BRN number:1730736

PubChem number:24864699

Physical property data

1. Properties: colorless liquid with a slight odor at room temperature. ^[1]

2. Melting point (?): -99.9^[2]

3. Boiling point (?): 49.7^[3]

4. Relative density (water = 1): 0.649^[4]

5. Relative vapor Density (air=1): 3.0^[5]

6. Saturated vapor pressure (kPa): 36.9 (20?)^[6]

7. Heat of combustion (kJ/mol): -4159.5^[7]

8. Critical temperature (?): 216.2^[8]

9. Critical pressure (MPa): 3.1^[9]

10. Octanol/water partition coefficient: 3.82^[10]

11. Flash point (?): -47.8 (CC) ^[11]

12. Ignition temperature ( ?): 405^[12]

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

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

15. Solubility: insoluble in water, soluble in ethanol, ether, acetone, benzene, easily soluble in petroleum ether, tetrachlorine carbon. ^[15]

16. Flash point (ºC): 425

17. Critical density (g·cm^-3) : 0.241

18. Critical volume (cm³·mol^-1): 358

19. Critical compression factor: 0.279

20. Eccentricity factor: 0.234

21. van der Waals area (cm²·mol^-1): 9.830×10⁹

22. van der Waals volume (cm³·mol^-1): 68.240 p>

23. Heat of evaporation (b.p,) (kJ/mol): 26.322

24. Heat of fusion (kJ/mol): 0.5798

25. Heat of generation ( 25 ºC, liquid, constant pressure) / (kJ·mol): -213.53

26. Specific heat capacity (25 ºC, liquid, constant pressure) / [kJ/(kg·K)]: 2.20

p>

27. Total combustion calorific value (KJ/mol): 4121.29

28. Minimum combustion calorific value (KJ/mol): 3842.97

29. Aniline point ( ºC): 81.2

30. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -4175.76

31. Gas phase standard claimed heat (Enthalpy) (kJ·mol^-1): -186.10

32. Gas phase standard entropy (J·mol^-1·K^-1): 358.4

33. Gas phase standard free energy of formation (kJ·mol^-1): -9.9

34. Gas phase Standard hot melt (J·mol^-1·K^-1): 141.5

35. Liquid phase standard combustion heat (enthalpy) (kJ· mol^-1): -4148.06

36. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -213.80

37. Liquid phase standard entropy (J·mol^-1·K^-1): 274.26

38. Liquid phase standard Free energy of formation (kJ·mol^-1): -12.80

39. Liquid phase standard hot melt (J·mol^-1·K^-1)?189.67

Toxicological data

1. Acute poison?? No data available

2. Irritation No data available

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No data yet

4. Other harmful effects^[16] This substance may be harmful to the environment and should be Pay special attention to contamination of surface water, soil, atmosphere and drinking water.

Molecular structure data

1. Molar refractive index: 29.81

2. Molar volume (cm³/mol): 127.6

3. Isotonic specific volume (90.2K ): 265.9

4. Surface tension (dyne/cm): 18.8

5. Dielectric constant (F/m): 1.88

6. Polar Chemical rate (10^-24cm³): 11.81

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 29.8

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. The chemical properties are relatively stable, and halogenation reaction occurs under the action of sunlight or ultraviolet light to generate halogen derivatives. During the nitrification reaction, nitro compounds are produced. Solubility: Insoluble in water, miscible with alcohol, ether, acetone, benzene and petroleum ether. The solubility is similar to that of hexane and 2-methylpentane. Steam and air can easily form explosive mixtures, which can cause combustion and explosion when exposed to open flames or high heat.

2. Stability^[17] Stability

3. Incompatible substances^[18] Strong oxidants, strong acids, strong bases, halogens

4. Polymerization hazards^[19] No polymerization

Storage method

Storage Precautions^[20]Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 29?. 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

Refining method: Unsaturated compounds are removed by washing with concentrated sulfuric acid. Moisture can be removed with calcium chloride, phosphorus pentoxide, metallic sodium or solid desiccant.

Purpose

1. Gas chromatography analysis standards. Agrichemical intermediates. It has a high octane number and can be used as an additive for motor gasoline and aviation gasoline.

2. Used as solvent, additive for aviation gasoline and motor gasoline, also used in organic synthesis and used as gas chromatography comparison sample. ^[21]

7,12-Dimethylbenzo[?]anthracene

admin 6月 11th, 2024 News

7,12-dimethylbenzo[?]anthracene structural formula

Structural formula

Business number	0195
Molecular formula	C20H16
Molecular weight	256.34
label	9,10-dimethyl-1.2benzanthracene, Dimethylbenzanthracene, 1,4-Dimethyl-2,3-benzophenanthrene, 9,10-Dimethyl-1,2-benzanthracene, Dimethylbenzanthrene, Aromatic hydrocarbons

Numbering system

CAS number:57-97-6

MDL number:MFCD00003600

EINECS number:200-359-5

RTECS number:CW3850000

BRN number:1912135

PubChem number:24893738

Physical property data

1. Properties: Slightly yellow-green leaf-shaped crystals. It fluoresces blue-violet under ultraviolet light.

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

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

4. Melting point (ºC): 122?123

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

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

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined Determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

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. Log value of oil-water (octanol/water) partition coefficient: Undetermined

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

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

19. Solubility: Easily soluble in benzene, soluble in acetone , slightly soluble in ethanol, insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 89.43

2. Molar volume (cm³/mol): 224.3

3. Isotonic specific volume (90.2K): 594.0

4. Surface tension (dyne/cm): 49.1

5. Dielectric constant (F/m): 3.13

6. Polarizability (10^-24cm³): 35.45

Compute chemical data

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

2. Hydrogen bond supplyNumber of ??: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Tautomers Number: None

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 346

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain Number of atomic stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15 .Number of covalent bond units: 1

Properties and stability

1. Exist in smoke.

2. It is carcinogenic.

Storage method

This product should be kept sealed.

Synthesis method

1. From 9,10-dimethyl-9,10-dihydroxy-9,10-dihydro-1,2-benzanthracene or 9,10-dimethyl-9,10-dimethoxy- Preparation from 9,10-dihydro-1,2-benzanthracene or 9-methyl-1,2-benzanthracene-10-one.

Purpose

For cancer research. Dye manufacturing. ??

2-thiophene formaldehyde

admin 6月 11th, 2024 News

2-thiophene formaldehyde structural formula

Structural formula

Business number	02D4
Molecular formula	C5H4OS
Molecular weight	112.15
label	Thiophene-2-carbaldehyde, 2-thiophenal, 2-Thenaldehyde, 2-Thiophenaldehyde, 2-Thiophenealdehyde, 2-Thiophenecarbaldehyde, 2-Thiophenecarboxaldehyde, 2-Formyl thiophene, Akosbbs-00003201, thenaldehyde, Heterocyclic compounds

Numbering system

CAS number:98-03-3

MDL number:MFCD00005429

EINECS number:202-629-8

RTECS number:XM8135000

BRN number:105819

PubChem number:24900117

Physical property data

1. Properties: light yellow liquid.

2. Density (g/mL, 25?): 1.22

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 196-198

6. Boiling point (ºC, kPa): Undetermined

p>

7. Refractive index: 1.591

8. Flash point (ºC): 78

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 55ºC): Not determined

12. Saturated vapor pressure (kPa, 25 ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15 . Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

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

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

19. Solubility: Easily soluble in ethanol, benzene, ether, slightly soluble in water .

Toxicological data

1. Skin/eye irritation: Standard Dresser test: rabbit skin contact, 500mg/24 HREACTION SEVERITY, mild reaction; Standard Dresser test: rabbit eye contact, 100 mgREACTION SEVERITY, moderate reaction; 2. Acute toxicity: rats Oral LD50: 915mg/kg; Mouse oral LD50: 565mg/kg; Guinea pig skin contact LD50: >10mL/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 31.39

2. Molar volume (cm³/mol): 90.5

3. Isotonic specific volume (90.2K ): 235.49

4. Surface tension (dyne/cm): 45.6

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 12.44

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 17.1

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 72.5

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 Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Does not decompose under normal temperature and pressure. Avoid contact with oxidants, reducing agents, alkalis, and air.

Toxic, please refer to thiophene for its toxicity and protection methods.

Storage method

1. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants and alkalis, and avoid mixed storage. Store away from air. 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. 2. Use glass bottles or polyethylene plastic barrels for sealed packaging and protect with nitrogen to prevent oxidation. Store in a cool, ventilated and dry place. Sun protection, waterproof, protection against bumps and inversions. Store and transport according to regulations on toxic chemicals.

Synthesis method

It is obtained by condensation of thiophene and dimethylformamide in the presence of phosphorus oxychloride, followed by hydrolysis, neutralization and refinement. Add thiophene and dimethylformamide into the reaction pot, slowly add phosphorus oxychloride below 15°C, gradually raise the temperature to 80-90°C, keep it for 3 hours, cool to 30°C, and add ice water for hydrolysis. Then neutralize with 30% sodium oxyoxide, let stand and separate into layers. The water layer is extracted with carbon tetrachloride. The extract is washed and dehydrated, the solvent is recovered, and distilled under reduced pressure to obtain 2-thiophene aldehyde.

Purpose

It is used as an intermediate for the broad-spectrum anthelmintic drug pyrantel and the drugs cephalosporin 1 and 2.

Archive for the category: News

2,2-Dimethylbutane

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Compute chemical data

Properties and stability

Storage method

Synthesis method

Purpose

7,12-Dimethylbenzo[?]anthracene

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Compute chemical data

Properties and stability

Storage method

Synthesis method

Purpose

2-thiophene formaldehyde

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Compute chemical data

Properties and stability

Storage method

Synthesis method

Purpose

PRODUCT