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4-methylsalicylic acid

4月 25th, 2024 News

4-methylsalicylic acid structural formula

Structural formula

Business number 0149
Molecular formula C8H8O3
Molecular weight 152.15
label

2-Hydroxy-4-methylbenzoic acid,

4-Mesalic acid,

2-Hydroxy-4-methylbenzoic acid,

m-Cresotic acid,

CH3C6H3(OH)CO2H

Numbering system

CAS number:50-85-1

MDL number:MFCD00002454

EINECS number:200-068-3

RTECS number:GP3920100

BRN number:2208140

PubChem number:24854681

Physical property data

1. Properties: White leaf-like crystals. Can evaporate with water vapor at the same time.

2. Density (g/mL, 15?): Undetermined

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

4. Melting point (ºC): 152

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

6. Refractive index: Undetermined

7. Flash point (ºC): Not determined

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

9. Specific rotation (º): Not determined

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

11. Saturated vapor pressure (kPa, 60ºC): Undetermined

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

13. Critical temperature (ºC): Undetermined

14. Critical pressure (KPa): Undetermined

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

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

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

18. Solubility: Easily soluble in hot water, soluble in ethanol, ether, chloroform and alkali hydroxide solution, slightly soluble in cold water.

Toxicological data

1. Acute toxicity: Mouse oral LD50: 1800mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 39.88

2. Molar volume (cm3/mol): 116.6

3. Isotonic specific volume (90.2K ): 322.0

4. Surface tension (dyne/cm): 58.0

5. Polarizability (10-24cm3): 15.81

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 3

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. Topological molecular polarity tableArea (TPSA): 57.5

7, Number of heavy atoms: 11

8, Surface charge: 0

9, Complexity: 155

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

None

Storage method

This product should be sealed and stored away from light.

Synthesis method

None

Purpose

Research on inhibiting plant growth. Dye intermediates.

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Geranyl benzoate

4月 25th, 2024 News

Geranyl benzoate structural formula

Structural formula

Business number 027R
Molecular formula C17H22O2
Molecular weight 258.36
label

(E)-3,7-Dimethyl-2,6-octadien-1-ol benzoate

Numbering system

CAS number:94-48-4

MDL number:MFCD00036513

EINECS number:202-337-0

RTECS number:RG5925300

BRN number:None

PubChem number:24900979

Physical property data

1. Characteristics: Colorless to slightly yellow liquid. It has the aroma of ylang-ylang oil, and it has the aroma of apple after being highly diluted.


2. Density (g/mL,20?): 0.996


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


4. Melting point (ºC): Undetermined


5. Boiling point (ºC,normal pressure):305


6. Boiling point (ºC,0.933KPa):127?129


7. Refractive index:1.517


8. Flashpoint (ºC):?100


9. Specific optical rotation (º): Undetermined


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


11. Vapor pressure (mmHg,25ºC): 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 upper limit (%,V/V): Undetermined


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


19. Solubility:Insoluble in water. Soluble in oil and alcohol.

Toxicological data

1, Acute toxicity: Rat oral LD50??5mg/kg; Rabbit skin contactLD50:>5mg/kg;

Ecological data

None

Molecular structure data

None

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 5.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 7

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 19

8. Surface charge: 0

9. Complexity: 329

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: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

In pyridine solution, it is made by reacting geraniol with benzoyl chloride; or it is catalyzed by sulfonic acid camphor to make geraniol and benzoyl Derived from function.

Purpose

Spice. It is mainly used to prepare fruit-based flavors such as apples, and is also used as a fixative and coordinating agent for rose-based flavors.

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2,4-Dichlorobenzoic acid

4月 25th, 2024 News

2,4-Dichlorobenzoic acid structural formula

Structural formula

Business number 0148
Molecular formula C7H4Cl2O2
Molecular weight 191
label

2,4-Dichlorobenzoic acid,

Pesticide intermediates; aliphatic carboxylic acids and their derivatives

Numbering system

CAS number:50-84-0

MDL number:MFCD00002414

EINECS number:200-067-8

RTECS number:DG6650000

BRN number:1868192

PubChem number:24848423

Physical property data

1. Properties: White to light yellow needle-like crystals or powder. Can be sublimated.

2. Density (g/mL, 15?): Undetermined

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

4. Melting point (ºC): 160

5. Boiling point: no boiling point

6. Refractive index: Undetermined

7. Flash point (ºC ): Undetermined

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

9. Specific rotation (º): Undetermined

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

11. Saturation vapor pressure (kPa, 60ºC): Not determined

12. Heat of combustion (KJ/mol): Not determined Determined

13. Critical temperature (ºC): Undetermined

14. Critical pressure (KPa): Undetermined

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

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

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

18. Solubility: Soluble in ethanol, ether, benzene, chloroform and acetone, insoluble in water and heptane.

Toxicological data

1. Acute toxicity: mouse subcutaneous LD50: 1200mg/kg; mouse oral LD50: 830mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 42.97

2. Molar volume (cm3/mol): 125.8

3. Isotonic specific volume (90.2K ): 341.1

4. Surface tension (dyne/cm): 53.9

5. Polarizability (10-24cm3): 17.03

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: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 37.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 161

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 bondsNumber of structural centers: 0

15. Number of covalent bond units: 1

Properties and stability

This product is toxic and is more toxic than benzoic acid. Mice were injected subcutaneously with LD501200mg/kg. See benzoic acid.
?

Storage method

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

This product is generally used as an intermediate and is not sold as a commodity. It should be stored in a cool, ventilated and dry place.

Synthesis method

Purpose

Intermediates used in the production of dyes, pesticides (fungicides), pharmaceuticals and other products. The pesticide industry is used in the production of the fungicides zebra and the herbicides benzofen and pyrazote. In the pharmaceutical industry, it is used to manufacture the antimalarial drug adipine hydrochloride, the non-mercury diuretic furosemide (abdominal acid), etc.

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