Application – Page 58

6-methylcoumarin

Published by BDMAEE on 2024-04-29 | Permalink

Structural formula

Business number	024Q
Molecular formula	C10H8O2
Molecular weight	160.17
label	6-Methylbenzopyrone, 6-Methyl-2H-1-benzopyran-2-one

Numbering system

CAS number:92-48-8

MDL number:MFCD00006875

EINECS number:202-158-8

RTECS number:GN7792000

BRN number:4222

PubChem number:24901267

Physical property data

1. Properties: crystalline powder.

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

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

4. Melting point (ºC): 75~77

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

6. Boiling point (ºC, 96657pa): 303 (96.6kpa), 174ºC (1866pa)

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Ratio Optical rotation (º): Undetermined

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

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

p>

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

19. Solubility: Easy Soluble in ethanol, ether and benzene.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 44.59

2. Molar volume (cm³/mol): 133.3

3. Isotonic specific volume (90.2K ): 343.9

4. Surface tension (dyne/cm): 44.2

5. Polarizability (10^-24cm³): 17.67

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: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 220

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. Uncertain chemical bond configurationNumber of hearts: 0

15. Number of covalent bond units: 1

Properties and stability

1. Exist in smoke.

Storage method

This product should be sealed and stored in a cool, dry place.

Synthesis method

It is derived from the interaction between p-cresol and fumaric acid. Preheat 72% sulfuric acid to 80°C, add a mixture of fumaric acid and p-cresol, insulate and react at 160-170°C for 3-4 hours, cool, pour into crushed ice to precipitate, and filter. The filtrate is extracted with benzene. After adding benzene, the obtained crude product is distilled under reduced pressure to obtain 6-methylcoumarin. Or it can be obtained by the condensation of para-salicylaldehyde and acetic anhydride in the presence of sodium acetate.

Purpose

Used as organic synthesis intermediates and spices. This product is an edible spice that is allowed to be used according to my country’s GB 2760-86. It is mainly used to prepare coconut, vanilla, caramel and other flavors.

3-Chlorocoumarin

Published by BDMAEE on 2024-04-29 | Permalink

Structural formula

Business number	024P
Molecular formula	C9H5ClO2
Molecular weight	180.59
label	None

Numbering system

CAS number:92-45-5

MDL number:MFCD00024073

EINECS number:None

RTECS number:None

BRN number:None

PubChem number:24880999

Physical property data

None

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 44.96

2. Molar volume (cm³/mol): 128.3

3. Isotonic specific volume (90.2K ): 340.8

4. Surface tension (dyne/cm): 49.7

5. Polarizability (10-24cm3): 17.82

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 235

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

None

Synthesis method

None

Purpose

None

5-Chloro-2-methoxyaniline

Published by BDMAEE on 2024-04-29 | Permalink

Structural formula

Business number	028K
Molecular formula	C7H8ClNO
Molecular weight	157.60
label	4-Chloro-2-aminoanisole, 5-Chloro-o-anisidine, 2-Amino-4-chloroanisole, 5-Chloro-2-methoxyaniline, 2-Amino-4-chioroanisole, 4-Chloro-2-amino-anisole, ClC6H3(OCH3)NH2

Numbering system

CAS number:95-03-4

MDL number:MFCD00007777

EINECS number:202-385-2

RTECS number:None

BRN number:879161

PubChem number:24854029

Physical property data

1. Properties: needle-like crystals.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 84

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

6. Boiling point (ºC, 1.03KPa): 135

7. Refractive index: Undetermined

8. Flash point (ºC): 136

9. Specific 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. 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: Soluble in ethanol and ether, and can evaporate with steam.

Toxicological data

None

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 42.06

2. Molar volume (cm³/mol): 127.6

3. Isotonic specific volume (90.2K ): 325.6

4. Surface tension (dyne/cm): 42.3

5. Polarizability (10-24cm3): 16.67

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.9

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 35.3

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 110

10 , Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. The number of determined stereocenters of chemical bonds: 0

14. The number of uncertain stereocenters of chemical bonds: 0

15. The number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Store sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep sealed. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

It is obtained by methoxylation and reduction of 2,5-dichloronitrobenzene.

(1) Methoxylation Add 1400kg of molten 2,5-dichloronitrobenzene and 775L of methanol into the reactor and start stirring. At around 55ºC, when the temperature starts to drop, heat to 70ºC. Within 17 hours, 2615L of methanol solution containing 11% sodium hydroxide was added quickly and then slowly. The reaction temperature gradually increased from 70ºC to 85ºC. After the addition was completed, it was kept at 85ºC for 6 hours. For sampling and verification, it is required that the alkali content is ≤0.1%, the phenol content is ≤0.4%, and the melting point is ≥92.5ºC to be qualified. Then evaporate the methanol, add water, stop stirring, let it stand for stratification, and then suck the lower layer material into the reduction metering tank. The yield is 95%.

(2) Reduction Add 5800L of 17.5% sodium sulfide into the reduction kettle, heat to 106ºC, slowly add the methoxylation material while stirring within 1.5 hours, and keep the reactants boiling and refluxing. After the addition is completed, continue to reflux in the kettle for 2.5 hours, then add 1000L of water, cool to 95ºC, and let stand for 30 to 45 minutes. Place the lower material in an iron plate, cool, and agglomerate to obtain a rough finished product.

Purpose

Dye intermediates. The crude product is decolorized with hydrochloride, activated carbon, and salted out with salt to obtain the bright red base RC.

2,4-Dihydroxybenzaldehyde

Published by BDMAEE on 2024-04-29 | Permalink

Structural formula

Business number	028J
Molecular formula	C7H6O3
Molecular weight	138.12
label	2,4-Dihydroxybenzaldehyde, 2,4-Dihydroxy benzaldehyde, 2,4-dihydroxy-Benzaldehyde, β-Resorcylaldehyde, (HO)2C6H3CHO

Numbering system

CAS number:95-01-2

MDL number:MFCD00011686

EINECS number:202-383-1

RTECS number:VH3600000

BRN number:878548

PubChem number:24863366

Physical property data

1. Properties: off-white to brown powder.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 133-138

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

6. Boiling point (ºC, 0.67KPa): 220- 228

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturation Vapor pressure (kPa, 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) partition coefficient: Undetermined

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

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

19. Solubility: Easily soluble in ethanol, ether, chloroform and Glacial acetic acid, slightly soluble in cold benzene.

Toxicological data

1. Acute toxicity: rat oral LD50: 400mg/kg; mouse oral LD50: 1380mg/kg; mouse abdominal LD50: 200mg/kg;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 36.76

2. Molar volume (cm³/mol): 97.9

3. Isotonic specific volume (90.2K ): 282.3

4. Surface tension (dyne/cm): 69.0

5. Polarizability (10-24cm3): 14.57

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.5

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 12

6. Extension�Molecular polar surface area (TPSA): 57.5

7, Number of heavy atoms: 10

8, Surface charge: 0

9, Complexity: 124

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. The number of determined stereocenters of chemical bonds: 0

14. The number of uncertain stereocenters of chemical bonds: 0

15. The number of covalent bond units: 1

Properties and stability

Sensitive to air. It easily turns into brown amorphous powder in humid air. Easily decomposed by acids and alkalis. Avoid contact with air and oxides.

Storage method

Stored sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep sealed. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

None

Purpose

Used in organic synthesis.

2,4-Dichlorobenzylamine

Published by BDMAEE on 2024-04-29 | Permalink

Structural formula

Business number	028H
Molecular formula	C7H7Cl2N
Molecular weight	176.04
label	2,4-Dichlorobenzylamine, 2,4-Dichlorobenzylamine, 2,4-Dichlorobenzenemethanamine, 2,4-Dichlorobenzylamine

Numbering system

CAS number:95-00-1

MDL number:MFCD00008109

EINECS number:202-382-6

RTECS number:None

BRN number:775667

PubChem number:24893974

Physical property data

1. Properties: colorless to yellow transparent liquid.

2. Density (g/mL, 20℃): 1.3

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 258-260

6. Boiling point (ºC, 0.67KPa): 83-84

7. Refractive index: 1.5765-1.5785

8. Flash point (ºC): >110

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturation Vapor pressure (kPa, 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) partition coefficient: Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

None

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 44.49

2. Molar volume (cm³/mol): 133.3

3. Isotonic specific volume (90.2K ): 344.8

4. Surface tension (dyne/cm): 44.7

5. Polarizability (10-24cm3): 17.63

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: 10

8. Surface charge: 0

9. Complexity: 108

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

Avoid contact with air, carbon dioxide, oxides, and acids.

Storage method

Store sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep sealed. Keep away from fire sources and store away from oxidants and acidic substances.

Synthesis method

None

Purpose

Organic reagents, pharmaceutical intermediates

2,4-Dichlorobenzyl chloride

Published by BDMAEE on 2024-04-28 | Permalink

Structural formula

Business number	028G
Molecular formula	C7H5Cl3
Molecular weight	195
label	2,4-Dichloro-1-(chloromethyl)benzene, 2,4-Dichlorobenzyl chloride, α,2,4-trichlorotoluene

Numbering system

CAS number:94-99-5

MDL number:MFCD00000895

EINECS number:202-381-0

RTECS number:None

BRN number:387220

PubChem number:24861834

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20℃): 1.407

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

4. Melting point (ºC): -2.6

5. Boiling point (ºC, normal pressure): 248

6. Boiling point (ºC, 0.533KPa): 77.5-78

p>

7. Refractive index: Undetermined

8. Flash point (ºC): >110

9. Specific 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. 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: Undetermined

Toxicological data

1. Acute toxicity: Rat oral LD50: 1415mg/kg

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 45.80

2. Molar volume (cm³/mol): 141.0

3. Isotonic specific volume (90.2K ): 354.2

4. Surface tension (dyne/cm): 39.8

5. Polarizability (10-24cm3): 18.15

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: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 105

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

Avoid contact with strong oxidants and alkalis.

Storage method

Stored sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from fire sources and store away from oxidants and strong alkali.

Synthesis method

None

Purpose

Intermediates of miconazole.

5-chlorobenzotriazole

Published by BDMAEE on 2024-04-28 | Permalink

Structural formula

Business number	028F
Molecular formula	C6H4ClN3
Molecular weight	153.57
label	5-Chlorobenzotriazole, 5-Chlorobenzotriazole, 5-chloro-1H-Benzotriazole

Numbering system

CAS number:94-97-3

MDL number:MFCD00005700

EINECS number:202-378-4

RTECS number:None

BRN number:None

PubChem number:24892498

Physical property data

1. Characteristics: Light yellow powder or granules

2. Density (g/mL,20℃): Undetermined

3. Relative vapor density (g/mL,air =1): Not determined

4. Melting point (ºC): 157- 159

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

6. Boiling point (ºC,mmHg): 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 (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/Log value of the partition coefficient (water): undetermined

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

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

19. Solubility:Soluble in hot water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 39.60

2. Molar volume (m³/mol):100.2

3. Isotonic specific volume (90.2K):294.8

4. Surface Tension (dyne/cm): 74.7

5. Polarizability(10^-24cm³): 15.70

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.7

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 3

6. Topological molecule polar surface area 41.6

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 130

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

None

Synthesis method

It is made from 4-chloro-2-nitroaniline by reducing iron powder in acidic medium. 1,2-phenylenediamine, the latter is diazotized and cyclized to obtain 5-chlorobenzotriazole. The yield is 78%.

Purpose

Used in organic synthesis and used as electroplating additives.

2-ethyl-1,3-hexanediol

Published by BDMAEE on 2024-04-28 | Permalink

Structural formula

Business number	028E
Molecular formula	C8H18O2
Molecular weight	146.23
label	2-ethylhexane-1,3-diol, repellent, 2-ethyl-1,3-hexanediol, 2-Ethyl-3-hexanediol, 2-Ethyl-1,3-hexylene glycol, 2-Ethyl-3-propyl-1,3-propanediol, Octylene glycol, Ethohexadiol, CH3CH2CH2CH(OH)CH(C2H5)CH2OH, Mosquito and fly repellent, ink solvent, alcohol solvents, Cosmetic raw materials

Numbering system

CAS number:94-96-2

MDL number:MFCD00004578

EINECS number:202-377-9

RTECS number:MO2625000

BRN number:1735324

PubChem number:24894489

Physical property data

1. Properties: Colorless, odorless and slightly viscous liquid.

2. Relative density (g/mL, 20/4℃): 0.9405

3. Relative vapor density (g/mL, air=1): 5

4. Melting point (ºC): -40

5. Boiling point (ºC, 101.3kPa): 243.2

6. Refractive index (20ºC): 1.4511

7. Flash point (ºC, open): 127

8. Viscosity (mPa·s, 20ºC): 323

9. Solubility (%, 20ºC, water) : 4.2

10. Vapor pressure (kPa, 20ºC): <0.0013

11. Heat of evaporation (KJ/kg): 395.2

12. Solubility : Slightly soluble in water, soluble in ethanol and ether.

Toxicological data

1. Acute toxicity: Rat LD50: 1400mg/Kg; mouse mouth LD50: 1900mg/kg

Rat via leather LD50: 2000mg/kg

2. Irritation data: Skin – 500 mg for rabbits, mild; Eyes – 20 mg for rabbits, severe

3. It is of low toxicity. The vapor pressure is low at room temperature, so poisoning by inhaling the vapor is unlikely. Inhalation of large doses causes deep anesthesia. It is also less irritating to the skin and mucous membranes and is generally regarded as a harmless drug. Guinea pig oral LD50: 4.2mL/kg.

Ecological data

Slightly harmful to water.

Molecular structure data

1.Molar refractive index: 42.09

2. Molar volume (cm³/mol): 156.3

3. Isotonic specific volume (90.2K): 378.6

4. Surface tension (dyne/cm): 34.3

5. Dielectric constant: not useful

6. Dipole moment (10-24cm3): No use

7. Polarizability: 16.68

Compute chemical data

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

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 73.7

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

Avoid contact with strong oxidants, strong reducing agents, strong acids, acid chlorides, and acid anhydrides. Flammable liquid, non-corrosive to metals. Contains asymmetric carbon atoms, has optical isomers, and also has the chemical properties of general glycols.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 30℃. They should be stored separately from oxidants, reducing agents, acids, 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. Can be stored in iron, mild steel, copper or aluminum containers.

Synthesis method

1. First, butyraldehyde is synthesized from propylene. Under the catalysis of alkali or acid, butyraldehyde condenses itself to form 2-ethyl-3-hydroxyhexanal. This compound is very unstable. After hydrogenation, 2-ethyl-1,3-hexanediol is obtained.

2. Preparation method:

2-Ethyl-3-hydroxyhexanal (3): In a reaction bottle equipped with a stirrer, thermometer, and dropping funnel, add 260g (3.6mol0) of n-hexanal (3) and 150mL of diethyl ether. Cool to -3°C in the ice-salt bath, and begin to add 30 mL (10%) of potassium aldehyde oxide solution dropwise. The dripping should be slow at the beginning to prevent the temperature from exceeding 8°C. It takes about 3 hours to complete. After the addition is complete, the reaction is stirred for 5 hours. The organic layer was separated, washed three times with water, and dried over anhydrous sodium sulfate. Recover the diethyl ether and distill off the low boiling matter under reduced pressure to obtain 200-220g of crude product 2-ethyl-3-hydroxyhexanal (3). 2-Ethyl-1,3-hexanediol (1): In a reaction bottle equipped with a stirrer and a reflux condenser, add 33g (1.2mol) aluminum chips, 300mL anhydrous isopropyl alcohol, and add 0.1g iodine , heating in a water bath, generates aluminum isopropoxide, and releases a large amount of hydrogen. When most of the aluminum participates in the reaction, add 300 mL of anhydrous isopropyl alcohol. Reflux for 6 hours to complete the reaction. The reaction system is dark gray. After cooling, add the 2-ethyl-3-hydroxyhexanal (3) prepared previously, install a packed fractionating column, and continuously evaporate the acetone generated. As the reaction proceeds, acetone gradually evaporates and isopropanol evaporates until the temperature at the top of the column reaches 80°C (at this time it is isopropanol and can be recycled and reused). Cool and adjust to weak acidity with 15% sulfuric acid, and oily matter will precipitate. Separate the oil, wash it with water three times, dry it over anhydrous sodium sulfate, and then perform fractional distillation. Collect the fractions at 238-242°C to obtain 60g of 2-ethyl-1,3-hexanediol (1), with a yield of 23%. ^[1]

Purpose

Used in organic synthesis to produce polyester resin, polyester plasticizer, polyurethane resin, etc. This product is an effective insect repellent against mosquitoes and flies, and can also be used in the production of cosmetics or as an ink solvent. Used as boric acid complexing agent, medicine, vehicle and solvent for coatings, cosmetics, insect repellent, etc.

N,N’-bis(salicylidene)ethylenediamine

Published by BDMAEE on 2024-04-28 | Permalink

Structural formula

Business number	028D
Molecular formula	C16H16N2O2
Molecular weight	268.31
label	N,N’-disalicylicaldehyde ethylenediamine, N,N’-Bis(2-hydroxybenzylidene)ethylenediamine, N,N’-Disalicylalethylenediamine

Numbering system

CAS number:94-93-9

MDL number:MFCD00002244

EINECS number:202-376-3

RTECS number:SL3780000

BRN number:535296

PubChem number:24854136

Physical property data

1. Appearance: yellow crystal or powder

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 127-128

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

6 . Boiling point (ºC, mmHg): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

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

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

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

19. Solubility: Soluble in benzene, ethanol and ether, insoluble in water.

Toxicological data

1. Acute toxicity: oral LDLo in rats: 500mg/kg; intraperitoneal LD50 in mice: 100mg/kg;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 78.99

2. Molar volume (cm³/mol): 237.1

3. Isotonic specific volume (90.2K ): 613.3

4. Surface tension (dyne/cm): 44.7

5. Polarizability (10-24cm3): 31.31

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 3.5

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: 6

6. Topological molecular polar surface area (TPSA): 58.2

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 523

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13. The number of determined chemical bond stereocenters: 2

14. The number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Store sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

None

Purpose

Fluorometric determination of magnesium. Inhibitors of metal ions.

N,N’-bis(o-tolyl)ethylenediamine

Published by BDMAEE on 2024-04-28 | Permalink

Structural formula

Business number	028C
Molecular formula	C16H20N2
Molecular weight	240.34
label	N,N’-ethylenedi-o-toluidine, N,N’-Di-o-tolylethylenediamine

Numbering system

CAS number:94-92-8

MDL number:MFCD00048073

EINECS number:202-375-8

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Properties: powder

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 70-73

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

6. Boiling point ( ºC, mmHg): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

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

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

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

19. Solubility: Undetermined

Toxicological data

None

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 79.32

2. Molar volume (cm³/mol): 221.7

3. Isotonic specific volume (90.2K ): 575.4

4. Surface tension (dyne/cm): 45.3

5. Polarizability (10-24cm3): 31.44

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.3

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 24.1

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 205

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

Avoid contact with oxides.

StorageLaw

Stored sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

None

Purpose

None