BDMAEE – Page 99

rhodopsinogen

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	053H
Molecular formula	C10H14N2O4
Molecular weight	226.23
label	5-9aminomethyl)-4-(carboxymethyl)-1H-pyrrole-3-propionic acid, 5-(Aminomethyl)-4-(carboxymethyl)-1H-pyrrole-3-propanoic acid

Numbering system

CAS number:487-90-1

MDL number:MFCD00005224

EINECS number:207-666-3

RTECS number:None

BRN number:220051

PubChem ID:None

Physical property data

1. Character: light yellow powder

2. Density (g/ m³,25/4℃): Undetermined

3. Relative vapor density (g/cm³,Air=1 ): Undetermined

4. Melting point (ºC): Undetermined

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 optical rotation (º): Undetermined

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/Log value of water) partition coefficient: Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

None yet

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1、 Molar refractive index:55.99

2、 Molar volume（m³/mol)：159.1

3、 Isotonic specific volume (90.2K):469.2

4、 Surface tension（dyne/cm）：75.6

5、 Polarizability(10^-24cm³）：22.19

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -3.5

2. Number of hydrogen bond donors: 4

3. Number of hydrogen bond acceptors: 5

p>

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: none

6. Topological molecule polar surface area 116

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 270

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

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Refrigerate and seal, place in a ventilated, dry environment

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

progestin

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	04TE
Molecular formula	C21H28O2
Molecular weight	312.45
label	progestin, 17beta-hydroxy-17alpha-ethynyl-androst-4-en-3-one, 17a-Ethynyl-17b-hydroxy-4-androsten-3-one, 17b-Hydroxy-4,17a-pregnen-20-yn-3-one, 4,17a-Pregnen-17b-ol-20-yn-3-one, 17a-Ethynyl testosterone, 4,17ALPHA-PREGNEN-17BETA-OL-20-YN-3-ONE, 4,17a-pregnen-17b-ol-20-yn-3-one, 4,17A-PREGNEN-17B-OL-20-YNE, 4-ANDROSTEN-17-ALPHA-ETHYNYL-17-BETA-OL-3-ONE, (8R,9S,10R,13S,14S,17R)-17-ETHYNYL-17-HYDROXY-10,13-DIMETHYL-1,2,6,7,8,9,10,11,12,13,14, 15,16,17-TETRADECAHY

Numbering system

CAS number:434-03-7

MDL number:MFCD00002476

EINECS number:207-093-9

RTECS number:TU5570250

BRN number:1889895

PubChem number:24851804

Physical property data

一 , physical property data

Traits ：White or milky white crystalline powder

Density (g/mL,25/4℃): Not available

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): 269-275

Boiling point (ºC, normal pressure): Not available

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): Not available

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Lower explosion limit (%,V/V): Not available

Dissolve Properties:Slightly soluble in ethanol, acetone, ether, chloroform and Vegetable oil, actually insoluble in water

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 ,Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1、 Molar refractive index:90.21

2、 Molar volume（m³/mol)：1274.1

3、 Isotonic specific volume (90.2K):721.5

4、 Surface tension（dyne/cm)：48.0

5、 Polarizability(10^-24cm³)：35.76

Compute chemical data

None yet

Properties and stability

None yet

Storage method

None yet

Synthesis method

It is obtained by the addition of dehydroepiandrosterone acetate and acetylene, hydrolysis, and oxidation17-ethinyltestosterone.

Purpose

Similar to progesterone, it is suitable for treating menstrual bleeding or menorrhagia, and can also be used to prevent aura.

Resource:allhdi.com

1,3-diiodobenzene

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	06SQ
Molecular formula	C6H4I2
Molecular weight	329.90
label	m-diiodobenzene, m-Diodobenzene

Numbering system

CAS number:626-00-6

MDL number:MFCD00041731

EINECS number:210-921-1

RTECS number:None

BRN number:1904540

PubChem number:24871105

Physical property data

1. Characteristics: light brown or cream solid.

2. Density (g/mL,25/4℃): 2.47

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

4. Melting point (ºC): 35-37

5. Boiling point (ºC,Normal pressure): 285

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

7. Refractive Index: Undetermined

8. Flashpoint (ºC):>110

9. Specific optical rotation (º): Undetermined

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/Log value of water) partition coefficient: Undetermined

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

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

19. Solubility: soluble in ethanol, ether and chloroform, insoluble in water.

Toxicological data

None yet

Ecological data

Generally not hazardous to water, do not discharge material into the surrounding environment without government permission.

Molecular structure data

1. Moore refraction Rate: 52.06

2. Molar Volume (cm³/mol):133.5

3. Isotonic specific volume (90.2K):358.4

4. Surface Tension (dyne/cm）：51.8

5. Polarization Rate（10^-24cm³):20.64

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: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 64.9

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

Keep away from light, oxides.

Storage method

Store in an airtight container in a cool, dry place. Store away from oxidizing agents. Keep away from light.

Synthesis method

It is obtained by diazotization and replacement of m-phenylenediamine hydrochloride.

Purpose

Used in organic synthesis.

Resource:allhdi.com

Isopropylcyclohexane

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	07AV
Molecular formula	C9H18
Molecular weight	126.24
label	Isopropylcyclohexane, 2-cyclohexylpropane, Hexahydrocumene, Hexahydroanisin, 2-Cyclohexylpropane, Hexahydrocumene, C6H11CH(CH3)2, Alicyclic compounds

Numbering system

CAS number:696-29-7

MDL number:MFCD00001480

EINECS number:211-792-4

RTECS number:None

BRN number:1900472

PubChem number:24895963

Physical property data

1. Properties: colorless and transparent liquid.

2. Density (g/mL, 25/4℃): 0.802

3. Solubility parameter (J·cm^-3)^0.5: 16.291

4. Melting point (ºC): 0

5. Boiling point (ºC, normal pressure): 155

6. van der Waals area (cm²·mol^-1): 1.156×10¹⁰

7. Refractive index: 1.441

8. Flash point (ºC): 35

9. van der Waals volume (cm³·mol^-1): 90.910

10. Liquid phase standard hot melt (J·mol^-1·K^-1): 243.6

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: Undetermined.

Toxicological data

None yet

Ecological data

Generally not hazardous to water, do not discharge material into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 41.53

2. Molar volume (cm³/mol): 158.5

3. Isotonic specific volume (90.2K ): 356.8

4. Surface tension (dyne/cm): 25.6

5. Dielectric constant: 2.07

6. Dipole moment (10^-24cm³):

7. PolarizationRate: 16.46

Compute chemical data

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

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: 9

8. Surface charge: 0

9. Complexity: 68.1

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

Stable under normal temperature and pressure, away from oxides.

Storage method

Store in an airtight container in a cool, dry place. Store away from oxidizing agents.

Synthesis method

None yet

Purpose

Used in organic synthesis

Resource:allhdi.com

p-methylphenylhydrazine hydrochloride

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	070W
Molecular formula	C7H11ClN2
Molecular weight	158.63
label	4-methylphenylhydrazine hydrochloride, p-Tolylhydrazine hydrochloride, 4-Methylphenylhydrazine hydrochloride, CH3C6H4NHNH2·HCl

Numbering system

CAS number:637-60-5

MDL number:MFCD00012940

EINECS number:211-295-2

RTECS number:MW0195000

BRN number:3563996

PubChem number:24889303

Physical property data

1. Characteristics: slightly white powder.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC): 215-218

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 optical rotation (º): Undetermined

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/Log value of partition coefficient (water): Undetermined

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

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

19. Solubility: soluble in water.

Toxicological data

1, acute toxicity: Rat (oral) LD50: 262mg/kg/
Mice (oral)LD50：237 mg/kg

Since the LD50 of table salt is 3,000 mg/kg, BPA has the same degree of acute toxicity as table salt.

Ecological data

If it is slightly harmful to water, do not Allow undiluted or large amounts of product to come into contact with groundwater, waterways or sewage systems. Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index:39.58

2. Molar Volume (m³/mol）：112.3

3. isotonic specific volume (90.2K):293.0

4. Surface Tension (dyne/cm):46.3

5. Polarizability（10^-24cm³):15.69

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: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 38

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 75

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: 2

Properties and stability

Stay away from oxides.

Storage method

Store in an airtight container and place Store in a cool, dry place. Store away from oxidizing agents.

Synthesis method

None yet

Purpose

Pharmaceutical and dye intermediates.

Resource:allhdi.com

2-bromo-xylene

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	05V3
Molecular formula	C8H9Br
Molecular weight	185.06
label	2-bromo-m-xylene, 2,6-Dimethylbromobenzene, 2-Bromo-1,3-dimethylbenzene, 2,6-Dimethylphenylbromide, 2-Bromo-1,3-dimethyl-benzen, aromatic compounds

Numbering system

CAS number:576-22-7

MDL number:MFCD00000075

EINECS number:209-397-7

RTECS number:CY9020000

BRN number:1929780

PubChem number:24851276

Physical property data

1. Physical property data

1. Density: 1.389g/mL at 25 °C (lit.

2. Melting point (ºC): -10

3. Boiling point (ºC, 5.2kPa): 206

4. Refractive index: n20/D 1.554(lit.)

5. Flash point (ºC): 73

Toxicological data

None yet

Ecological data

3. Ecological data:

1. Other harmful effects: This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 43.59

2. Molar volume (cm³/mol): 138.1

3. Isotonic specific volume (90.2K): 333.0

4. Surface tension (dyne/cm): 33.7

5. Polarizability (10^-24cm³): 17.28

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 80.6

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

Stability and Reactivity:

Materials to avoid: Oxides.

Products to be decomposed: carbon monoxide and carbon dioxide, hydrogen bromide.

Storage method

Storage:

Seal the container and store it in a sealed main container in a cool, dry place.

Synthesis method

Add 610g (5mol) 2,6-dimethylaniline and 3.75L hydrogen into a 5L beakerBromic acid, cool it under rapid stirring to form fine crystals, and use an ice-salt bath for external cooling. Control the reaction temperature to be lower than 15°C, and remove the liquid surface from the liquid surface under stirring. Slowly add a solution of 385g (5.5mol) sodium nitrite dissolved in 400mL water. Gradually add this diazonium salt solution into a heated reactor with a reflux condenser; after the nitrogen evolution reaction has eased, incubate it in an 80°C water bath for 3 hours. Steam distill or heat to evaporate the crude product, wash it three times with 10% NaOH, wash with water, dry and fractionate under reduced pressure. Collect the 80~84°C (1.7~2.0kPa) fraction to obtain 680g (73%) of the product.

Purpose

Organic synthesis, pharmaceutical intermediates

Resource:allhdi.com

2,4-Dimethylhexane

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	0605
Molecular formula	C8H18
Molecular weight	114.23
label	None yet

Numbering system

CAS number:589-43-5

MDL number:MFCD00039929

EINECS number:209-649-6

RTECS number:None

BRN number:1718748

PubChem number:24865285

Physical property data

1. Properties: colorless transparent liquid ^[1]

2. Melting point (℃): <25^[2]

3. Boiling point (℃): 108~109^[3]

4. Relative density (water=1): 0.71^[4]

5. Relative vapor density (air=1): 3.9^[5]

6. Saturated vapor pressure (kPa): 6.4 (34 ℃)^[6]

7. Critical temperature (℃): 282^[7]

8. Critical pressure ( MPa): 2.61^[8]

9. Octanol/water partition coefficient: 4.12^[9]

10. Flash point (℃): 10 (OC) ^[10]

11. Ignition temperature (℃): 307^[11]

12. Explosion upper limit (%): 5.9^[12]

13. Explosion lower limit (%): 0.98^[13]

14. Solubility: insoluble in water, soluble in alcohol and ether. ^[14]

15. Critical density (g·cm^-3): 0.242

16. Critical volume (cm ³·mol^-1): 472

17. Critical compression factor: 0.263

18. Eccentricity factor: 0.344

19. Solubility parameter (J·cm^-3)^0.5: 14.651

20. van der Waals area (cm ²·mol^-1): 1.232×10¹⁰

21. van der Waals volume (cm³·mol^-1): 88.700

22. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -5501.29

23. Gas phase standard claimed heat (enthalpy) (kJ·mol^-1): -219.24

24. Gas phase standard entropy (J· mol^-1·K^-1): 447.73

25. Gas phase standard free energy of formation (kJ·mol^-1): 11.5

26. Gas phase standard hot melt (J·mol^-1·K^-1): 192.30

27. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -5463.51

28. Liquid phase standard claimed heat (enthalpy) (kJ·mol^-1): -257.02

29. Liquid phase standard hot melt (J·mol^-1·K^-1 ): 254

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-biodegradability No information available

4. Other harmful effects^[15] This substance is harmful to the environment and should be treated with special Be aware of contamination of surface water, soil, atmosphere and drinking water.

Molecular structure data

1. Molar refractive index: 39.20

2. Molar volume (cm³/mol): 161.3

3. Isotonic specific volume (90.2K ): 345.1

4. Surface tension (dyne/cm): 20.9

5.Electrical constant (F/m): 1.94

6. Polarizability (10^-24cm³): 15.47

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 46

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

1. Stability^[16] Stability

2. Incompatible substances^[17] Strong oxidants, strong acids, strong bases, halogens

3. Polymerization hazard^[18] No polymerization

Storage method

Storage Precautions^[19]Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37℃. Keep container tightly sealed. They should be stored separately from oxidants, acids, and halogens, and avoid mixed storage. 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

Purpose

1. Used as standard material for chromatographic analysis and in organic synthesis. ^[20]

Resource:allhdi.com

Hexafluoroglutaric anhydride

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	04KP
Molecular formula	C5F6O3
Molecular weight	222.04
label	Perfluoroglutaric anhydride, Hexafluoroglutaric anhydride, Heterocyclic compounds

Numbering system

CAS number:376-68-1

MDL number:MFCD00006680

EINECS number:206-811-8

RTECS number:TM0860000

BRN number:210699

PubChem number:24857471

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.654

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): Not available

Boiling point (ºC, normal pressure): 72

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.324

Flash Point (ºC): Not available

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

Two , Toxicological data:

Acute toxicity:Not available .

Ecological data

Three , Ecological data:

1 ,Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1. Molar refractive index: 25.86

2. Molar volume (m³/mol）：126.1

3. isotonic specific volume (90.2K):274.9

4. Surface Tension (dyne/cm):22.5

5. Polarizability（10^-24cm³ ): 10.25

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 9

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 43.4

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 281

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 yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

Indigo-3-oxime

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	069J
Molecular formula	C8H6N2O
Molecular weight	162.15
label	β-indigo oxime, Indoline-2,3-dione-3-oxime, Woad-3-oxime, Relying on oxime, Indolequinone-3-oxime, 1H-Indole-2,3-dione 3-oxime

Numbering system

CAS number:607-28-3

MDL number:MFCD00014568

EINECS number:210-132-2

RTECS number:None

BRN number:136198

PubChem number:24852687

Physical property data

1. Physical property data
1. Melting point: 228℃

Toxicological data

None yet

Ecological data

3. Ecological data:

1. Other harmful effects: This substance may be harmful to the environment and should be harmful to water bodies. Give special attention.

Molecular structure data

5. Molecular property data:

1, Molar refractive index:42.12

2, Molar volume (m³/mol):108.2

3, Isotonic specific volume (90.2K ):304.4

4, Surface tension (dyne/ cm):62.6

5、 Polarizability (10^-24cm³): 16.69

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.2

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: 13

6. Topological molecule polar surface area 61.7

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 361

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

Properties and stability:

No decomposition products may occur under normal temperatures and pressures.

Storage method

Storage:

Seal the secret container and store it in a sealed main container in a cool place Dry position.

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

o-Trifluoromethylbenzoic acid

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	04TD
Molecular formula	F6NaSb
Molecular weight	190
label	None yet

Numbering system

CAS number:433-97-6

MDL number:MFCD00002476

EINECS number:240-989-8

RTECS number:None

BRN number:976984

PubChem number:24851804

Physical property data

Toxicological data

Not available

Ecological data

Other harmful effects: This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 38.16

2. Molar volume (cm³/mol): 135.4

3. Isotonic specific volume (90.2K ): 326.6

4. Surface tension (dyne/cm): 33.7

5. Polarizability (10^-24cm³): 15.12

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: 5

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: 13

8. Surface charge: 0

9. Complexity: 200

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

Irritating substances. Irritating to eyes, respiratory tract and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical attention. Use suitable gloves and protective glasses or face shield.

Storage method

None yet

Synthesis method

1. Ethyl o-carboxybenzoate method: Ethyl o-carboxybenzoate is used as raw material and reacts with sulfur tetrafluoride to obtain o-trifluoromethylbenzoyl chloride. The yield is 80%~83%; o-trifluoromethylbenzoic acid is obtained through hydrolysis.

2. O-Trifluoromethylfluorobenzene method: Using o-trifluoromethylchlorobenzene as raw material, it is obtained by Grignard reaction, with a yield of 90%.

Purpose

Used in the synthesis of fluorine-containing fine chemicals such as medicines and pesticides.

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