BDMAEE – Page 62

2′-deoxy-5-fluorinated uridine

Published by BDMAEE on 2024-04-26 | Permalink

Structural formula

Business number	014B
Molecular formula	C9H11FN2O5
Molecular weight	246.19
label	5-fluoro-2′-deoxyuridine, Fluorourea deoxynucleoside, 5-fluorodeoxyuridine, Fluoride, Fluridine, 5-fluoro-2′-deoxyurea nucleoside, 5-fluorodeoxyuridine, 5-fluoro-2′-deoxyuridine, 5-fluoro-2′-deoxyuracil, 2′-Deoxyfluridine, FDUR, 1-(2-Deoxy-beta-d-ribofuranosyl)-5-fluorouracil, 5-Fluoro-2′-deoxy-beta-uridine, NSC-27640, antineoplastic drugs

Numbering system

CAS number:50-91-9

MDL number:MFCD00006530

EINECS number:200-072-5

RTECS number:YU7535000

BRN number:2645818

PubChem number:24894724

Physical property data

1. Properties: colorless crystals.

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

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

4. Melting point (ºC): 150～151

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): α ]_D+37° (in water), +48.6° (in dimethylformamide)

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. Logarithmic 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 water and methanol, almost insoluble in chloroform and Ether.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 51.94

2. Molar volume (cm³/mol): 150.0

3. Isotonic specific volume (90.2K ): 437.6

4. Surface tension (dyne/cm): 72.3

5. Polarizability (10-24cm3): 20.59

Compute chemical data

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

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 3

6. Topological molecule polar surface area 99.1

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 386

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 3

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

Rapid intravenous injection can quickly degrade into 5-fluorouracil, with the same effects and side effects as 5-fluorouracil. Continuous arterial infusion can be directly converted into 5-fluorodeoxyurea, thereby inhibiting DNA synthesis. Effective results can be obtained with a smaller dose, which is three times higher than rapid intravenous infusion.

Storage method

This product should be sealed with argon gas and stored at 0~4℃.

Synthesis method

Methyl-2-deoxy-D-ribofuranoside is p-toluoylated and hydrolyzed with acetic acid-hydrochloric acid to replace the methoxy group at position 1 with chlorine, and then combined with 1 – The condensation of mercury acetoxy-5-fluorouracil is obtained by hydrolyzing the product to remove the p-toluyl group.

Purpose

1. Biochemical research. Inhibitor of DNA synthesis. Medical antiviral agent, antitumor agent.

2.Anti-tumor drugs. It is suitable for the treatment of liver cancer, gastrointestinal cancer, breast cancer and head and neck cancer.

safrole

Published by BDMAEE on 2024-04-26 | Permalink

Structural formula

Business number	027V
Molecular formula	C10H10O2
Molecular weight	162.19
label	Allyldioxytolyl, 5-(2-propenyl)-1,3-benzodioxole, 4-allyl-1,2-methylenedioxybenzene, safrole, safrole, 5-(2-propenyl)-3-benzodioxole, 5-Allyl-3-benzodioxole, 4-Allyl-1,2-methylenedioxybenzene, 3,4-Methylenedioxy-allylbenzene, 4-Allylpyrocatechol formaldehyde aceta, soap fragrance

Numbering system

CAS number:94-59-7

MDL number:MFCD00005841

EINECS number:202-345-4

RTECS number:CY2800000

BRN number:136380

PubChem number:24899851

Physical property data

1. Properties: colorless or slightly yellow liquid with the unique aroma of sassafras tree.

2. Density (g/mL, 20℃): 1.096

3. Phase relative density (20℃, 4℃): 1.1000

4. Melting point (ºC): 11.2

5. Boiling point (ºC, normal pressure): 233 ~235

6. Refractive index at room temperature (n²⁰): 1.5381

7. Refractive index _(n²⁰_D): 1.537

8. Flash Point (ºC): 100

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 63.8ºC): 1

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) logarithmic value of the distribution coefficient: Undetermined

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

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

19. Solubility: Easily soluble in alcohol, miscible with chloroform and ether, insoluble in water and glycerol.

Toxicological data

Carcinogenic

Ecological data

None

Molecular structure data

1. Molar refractive index: 46.32

2. Molar volume (cm³/mol): 145.0

3. Isotonic specific volume (90.2K ): 368.0

4. Surface tension (dyne/cm): 41.4

5. Polarizability (10-24cm3): 18.36

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: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 18.5

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 167

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. Exist in smoke.

2. Naturally found in sassafras oil, camphor oil, nutmeg oil, and cinnamon leaf oil.

3. Easily discolored in strong acid and alkali.

4. It is carcinogenic.

Storage method

Packed in galvanized iron drums or glass bottles. Store in a cool and dry place. Keep away from fire and heat sources

Synthesis method

1. Natural sassafras mainly exists in natural plant essential oils such as sassafras oil, camphor oil, South American Brazilian sassafras oil, and North American sassafras oil. It can be isolated from the above essential oils.

2.Obtained from the isomerization of safrole.

Purpose

1. Safrole can eliminate the smell of grease in soap and is often used to prepare soap flavors.

2. Mainly used for the synthesis of jasmonaldehyde and vanillin.

piperic acid

Published by BDMAEE on 2024-04-26 | Permalink

Structural formula

Business number	027U
Molecular formula	C8H6O4
Molecular weight	166.13
label	piperonyl acid, 3,4-methylenedioxybenzoic acid, Piperonylic acid, 1,3-Benzodioxole-5-carboxylic acid

Numbering system

CAS number:94-53-1

MDL number:MFCD00005830

EINECS number:202-342-8

RTECS number:DF4912765

BRN number:150206

PubChem number:24887362

Physical property data

1. Properties: white prismatic or needle-like crystals.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 229

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

6. Boiling point (ºC, KPa): Undetermined

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, 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. 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: Slightly soluble in water, chloroform, cold ethanol, and ether.

Toxicological data

1. Acute toxicity: mouse intraperitoneal LD50: >800mg/kg;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 39.34

2. Molar volume (cm³/mol): 113.1

3. Isotonic specific volume (90.2K ): 324.7

4. Surface tension (dyne/cm): 67.8

5. Polarizability (10-24cm3): 15.59

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: 4

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 55.8

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 192

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.

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

Piperonal is oxidized with potassium permanganate at 70-80°C to obtain piperonyl acid in a yield of 90-96%.

Purpose

Organic synthesis intermediates.

5-Nitrobenzimidazole

Published by BDMAEE on 2024-04-26 | Permalink

Structural formula

Business number	027T
Molecular formula	C7H5N3O2
Molecular weight	163.13
label	6-Nitrobenzimidazole, 5-nitro-1H-benzimidazole, 6-Nitrobenzimidazole, 6-Nitrobenzimidazole, 5-nitro-1H-Benzimidazole

Numbering system

CAS number:94-52-0

MDL number:MFCD00005604

EINECS number:202-341-2

RTECS number:DD9800000

BRN number:7926

PubChem ID:None

Physical property data

1. Properties: light yellow powder.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 207-210

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

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

p>

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. 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 LDLo: 500mg/kg;

2. Chronic toxicity/carcinogenicity

Mouse oral TDLo: 160mg/kg/78W -C; Mouse oral TD: 79mg/kg/78W-C;

3. Mutagenicity

Mutation of microorganism Salmonella typhimurium: 33μg/plate;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 43.16

2. Molar volume (cm³/mol): 106.9

3. Isotonic specific volume (90.2K ): 320.3

4. Surface tension (dyne/cm): 80.5

5. Polarizability (10-24cm3): 17.11

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: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecular polarity tableArea 74.5

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 192

10 .The number of isotope atoms: 0

11. The number of determined atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Number of uncertain stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

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

It is used as a sensitive reagent for the determination of bismuth, cadmium, copper, etc. and as a rubber antioxidant. It is also used in the preparation of pesticides. Used as photographic material.

Ethylene benzoate

Published by BDMAEE on 2024-04-25 | Permalink

Structural formula

Business number	027S
Molecular formula	C16H14O4
Molecular weight	270.28
label	1,2-Bis(benzoyloxy)ethane, Glycol Dibenzoate

Numbering system

CAS number:94-49-5

MDL number:None

EINECS number:202-338-6

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Characteristics: Undetermined

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 70

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

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

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation ( º): Not determined

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

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

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

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

14. Critical temperature (ºC): Undetermined Determined

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

p>

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 74.00

2. Molar volume (cm³/mol): 226.1

3. Isotonic specific volume (90.2K ): 592.0

4. Surface tension (dyne/cm): 47.0

5. Polarizability (10-24cm3): 29.33

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: 4

4. Number of rotatable chemical bonds: 7

5. Number of tautomers: none

6. Topological molecule polar surface area 52.6

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 282

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

Thymidine

Published by BDMAEE on 2024-04-25 | Permalink

Structural formula

Business number	014A
Molecular formula	C10H14N2O5
Molecular weight	242.23
label	β-Thymidine, 2′-deoxythymidine, β-Thymidine, 1-(2-Deoxy-β-D-ribofuranosyl)-5-methyluracil, 1-(2-Deoxy-β-D-ribofuranosyl)thymine, 2′-Deoxythymidine, dT, Thymine deoxyriboside, For nucleic acid synthesis

Numbering system

CAS number:50-89-5

MDL number:MFCD00006537

EINECS number:200-070-4

RTECS number:XP2071000

BRN number:89285

PubChem number:24899996

Physical property data

1. Properties: white needle-like crystalline powder.

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

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

4. Melting point (ºC): 185

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): [α] _D²⁵+30.6° (C＝1.029)

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 /water) logarithmic value of the distribution coefficient: Undetermined

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

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

19. Solubility: Soluble in water, methanol, hot ethanol, hot acetone, hot ethyl acetate, pyridine and glacial acetic acid, slightly soluble in hot chloroform.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 55.84

2. Molar volume (cm³/mol): 89.2

3. Isotonic specific volume (90.2K ): 166.7

4. Surface tension (dyne/cm): 62.2

5. Polarizability (10-24cm3): 22.13

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -1.2

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

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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: 381

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 kept sealed and dry.

Synthesis method

None

Purpose

Used as pharmaceutical intermediates for the synthesis of antiviral and anti-HIV drugs

4-methylsalicylic acid

Published by BDMAEE on 2024-04-25 | Permalink

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.

Geranyl benzoate

Published by BDMAEE on 2024-04-25 | Permalink

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.

2,4-Dichlorobenzoic acid

Published by BDMAEE on 2024-04-25 | Permalink

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.

Isoamyl benzoate

Published by BDMAEE on 2024-04-25 | Permalink

Structural formula

Business number	027Q
Molecular formula	C12H16O2
Molecular weight	192.26
label	Isoamyl benzoate, 3-methylbutyl benzoate, Benzoic acid isoamyl ester, Isoamyl benzoate, Amyl Benzoate, aromatic compounds, spice raw materials

Numbering system

CAS number:94-46-2

MDL number:MFCD00026515

EINECS number:202-334-4

RTECS number:DH3078000

BRN number:1946447

PubChem number:24900826

Physical property data

1. Properties: colorless to light yellow liquid with fruity and tarragon aroma.

2. Relative density (g/mL, 19/4℃): 0.9925

3. Relative density (20℃, 4℃): 0.9930¹⁵

4. Relative density (25℃, 4℃): 0.9886²⁰

5. Boiling point (ºC, 133℃/1.9kpa): 262 , 133ºC (1.9kpa)

6. Refractive index at room temperature (n²⁰): 1.4949

7. Refractive index (15.3ºC): 1.4960

8. Flash point (ºC): 110

9. Specific 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): 6575.3

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Conductivity (S/m, 25ºC): <1.7×10^-8

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

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

19. Solubility: Insoluble in water, miscible with various organic solvents such as alcohol and ether. It has great ability to dissolve grease and wax, and can dissolve rosin, glycerol trirosinate, coumarone resin, etc. The dissolving ability of nitrocellulose, cellulose acetate, shellac, etc. is small. Glyceryl alkyd resin does not dissolve.

Toxicological data

1. Skin/eye irritation

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

2. Acute toxicity: Rat oral LD50: 6330mg/kg; rabbit skin contact LD50: >5mg/kg;

3. It is of low toxicity. It can irritate skin and mucous membranes and is not very toxic in animal tests.

Ecological data

None

Molecular structure data

1�� Molar refractive index: 58.39

2, Molar volume (cm³/mol): 192.1

3, Isotonic specific volume (90.2K): 483.6

4. Surface tension (dyne/cm): 40.1

5. Polarizability (10-24cm3): 23.15

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: 2

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 169

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 has the chemical properties of general esters. It is relatively stable and can be hydrolyzed under the action of caustic alkali.

2. Found in oriental tobacco leaves.

Storage method

Pay attention to fire sources and store in a cool place.

Synthesis method

1. It is produced by direct esterification of benzoic acid and isoamyl alcohol in the presence of sulfuric acid.

Refining method: Contains impurities such as free acids, alcohols, pentanol, and benzoate esters of rotary pentanol. During refining, wash with sodium bicarbonate or sodium carbonate solution, dry with anhydrous potassium carbonate or sodium sulfate and then distill.

2. Tobacco: OR, 26.

Purpose

1.Food flavors allowed in GB 2760 1996. Used as a solvent for oils, resins, etc. and as a raw material for spices.

2. Used in daily chemical fragrance formulas, used to prepare oriental fragrances, etc., and can be used as a fixative in clover, orchid and other fragrances.