3 – Page 4 – BDMAEE

1-Chloro-2,3,3-trifluorocyclobutene

Published by BDMAEE on 2024-03-22 | Permalink

Structural formula

Business number	07AA
Molecular formula	C4H2ClF3
Molecular weight	142.51
label	Alicyclic compounds

Numbering system

CAS number:694-62-2

MDL number:MFCD00041524

EINECS number:None

RTECS number:None

BRN number:2243404

PubChem ID:None

Physical property data

1. Characteristics: colorless liquid.

2. Density (g/mL,25/4℃): 1.355

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

4. Melting point (ºC): 51-52

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

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

7. Refractive index: 1.365

8. Flashpoint (ºC): -15

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/Logarial value of the partition coefficient of water: undetermined

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

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

19. Solubility: Miscible with water.

Toxicological data

None

Ecological data

Usually not harmful to water, Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 23.16

2. Molar volume（m³/ mol）：96.8

3. Isotonic specific volume（90.2K）： 203.3

4. Surface Tension（dyne/cm）：19.4

5. Dielectric constant:

6. Dipole moment（10 ^-24cm³)：

7. Polarizability: 9.18

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: 3

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: 149

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 oxides and sources of fire.

Storage method

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

Synthesis method

None

Purpose

None

Resource:allhdi.com

2-(1,1,3,3-Tetramethylbutyl)hydroquinone

Published by BDMAEE on 2024-03-22 | Permalink

Structural formula

Business number	07F1
Molecular formula	C14H22O2
Molecular weight	222.32
label	2-(1,1,3,3-Tetramethylbutyl)hydroquinone, 2-(1,1,3,3-Tetramethylbutyl)Hydroquinone, 2-(1,1,3,3-Tetramethylbutyl)-1,4-benzenediol, aromatic compounds

Numbering system

CAS number:719-03-9

MDL number:None

EINECS number:211-945-5

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character: Undetermined

2. Density (g/mL,25/4℃): Undetermined

3. Relative vapor density (g/mL,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 partition coefficient (water): undetermined

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

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

19. Solubility: Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 66.90

2. Molar volume（m³/ mol）：219.0

3. Isotonic specific volume（90.2K）：539.5

4. Surface Tension(dyne/cm)：36.8

5. Dielectric constant:

6. Dipole moment（10 ^-24cm³)：

7. Polarizability: 26.52

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.6

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 3

5. MututationNumber of structures: 7

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 227

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: 0

14. The uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

Resource:allhdi.com

1,1,1,3,3,3-Hexafluoro-2-phenyl-2-propanol

Published by BDMAEE on 2024-03-22 | Permalink

Structural formula

Business number	07F0
Molecular formula	C9H6F6O
Molecular weight	244.13
label	α,α-Bis(trifluoromethyl)benzyl alcohol, 2,2,2,2′,2′,2′-Hexafluorocumyl Alcohol, Hexafluoro-2-Phenyl-2-Propanol, Hexafluorocumyl alcohol, aromatic compounds

Numbering system

CAS number:718-64-9

MDL number:MFCD00040983

EINECS number:211-943-4

RTECS number:None

BRN number:2053547

PubChem number:24846770

Physical property data

1. Characteristics: colorless liquid.

2. Density (g/mL,25/4℃):1.450

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC,Normal pressure):159-160

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

7. Refractive index:1.4150

8. Flashpoint (ºC): 60

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: Undetermined

Toxicological data

None

Ecological data

Slightly hazardous to water. Do not allow undiluted or large quantities of product to come into contact with groundwater, waterways or sewage systems. Do not discharge material into the surrounding environment without government permission

Molecular structure data

1. Molar refractive index:42.45

2. Molar volume（m³/mol）：169.9

3. Isotonic specific volume（90.2K）：379.4

4. Surface tension（dyne/cm）：24.8

5. Dielectric constant:

6. Dipole moment(10^-24cm³) ：

7. Polarizability: 16.83

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: 7

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 223

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, avoid contact with oxides

Storage method

Keep container tightly sealed Take it out of the container and store it in a cool, dry place

Synthesis method

None

Purpose

None

Resource:allhdi.com

(3,3,3-trifluoropropyl)trimethoxysilane

Published by BDMAEE on 2024-03-22 | Permalink

Structural formula

Business number	04SW
Molecular formula	C6H13F3O3Si
Molecular weight	329.28
label	3,3,3-Trifluoropropyltrimethoxysilane, Trifluoropropanetrimethoxysilane, (3,3,3-Trifluoropropyl)trimethoxysilane, (3,3,3-TRIFLUOROPROPYL)TRIMETHOXYSILANE, 3-TRIMETHOXYSILYL-1,1,1-TRIFLUOROPROPANE, trimethoxy(3,3,3-trifluoropropyl)-silan, trimethoxy(3,3,3-trifluoropropyl)-Silane, (3,3,3-Trifluoropropyl)trimethoxysilane(3-Trimethoxysilyl-1,1,1-trifluoropropane), (3,3,3-Trif

Numbering system

CAS number:429-60-7

MDL number:MFCD00039266

EINECS number:207-059-3

RTECS number:None

BRN number:1762962

PubChem number:24889573

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.142

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

Melting point (ºC): Not available

Boiling point (ºC, normal pressure):144

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.355

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 Sex: 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:44.25

2、 Molar volume（m³/mol)：198.7

3、 Isotonic specific volume (90.2K ):412.6

4、 Surface tension（dyne/cm)：18.5

5、 Polarizability(10^-24cm³）：17.54

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: 6

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 27.7

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 138

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

Resource:allhdi.com

Hexafluoro-1,2,3,4-tetrachlorobutane

Published by BDMAEE on 2024-03-22 | Permalink

Structural formula

Business number	04K3
Molecular formula	C4Cl4F6
Molecular weight	303.85
label	1,2,3,4-Tetrachlorohexafluorobutane, 1,2,3,4-tetrachlorohexafluorobutane, aliphatic compounds

Numbering system

CAS number:375-45-1

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): Not available

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

Melting point (ºC): Not available

Boiling point (ºC, normal pressure): 134-135

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

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: 40.82

2. Molar volume (m³/mol）：172.9

3. isotonic specific volume (90.2K):382.4

4. Surface Tension (dyne/cm):23.9

5. Polarizability（10^-24cm³): 16.18

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.8

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 210

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

None

Storage method

None

Synthesis method

None

Purpose

None

Resource:allhdi.com

2,4-diamino-6-methyl-1,3,5-triazine

Published by BDMAEE on 2024-03-21 | Permalink

Structural formula

Business number	05L8
Molecular formula	C4H7N5
Molecular weight	125.13
label	2,4-Diamino-6-phenyl-S-triazine, 6-Methyl-1,3,5-triazine-2,4-diamine, Acetoguanamine

Numbering system

CAS number:542-02-9

MDL number:MFCD00023192

EINECS number:208-796-3

RTECS number:None

BRN number:118348

PubChem ID:None

Physical property data

1. Character: Undetermined

2. Density (g/ cm³,25/4℃): Undetermined

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

4. Melting point (ºC):274-276

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

6. Boiling point (ºC,66.70kPa): Undetermined

7. Refractive Index: Undetermined

8. Flash point (ºF): 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,55.1ºC): 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: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: 33.82

2. Molar volume (m³/mol）：89.9

3. isotonic specific volume (90.2K):279.0

4. Surface Tension (dyne/cm):92.6

5. Polarizability（10^-24cm³):13.40

Compute chemical data

1. Reference value for calculation of hydrophobic parameters (XlogP): -0.3

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 5

6. Topological molecule polar surface area 90.7

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 85

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

Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None

Purpose

None

Resource:allhdi.com

Hexafluoro-2,2,3,3-tetrachlorobutane

Published by BDMAEE on 2024-03-21 | Permalink

Structural formula

Business number	04K2
Molecular formula	C4Cl4F6
Molecular weight	303.85
label	2,2,3,3-Tetrachlorohexafluorobutane, 2,2,3,3-tetrachlorohexafluoro-N-butane, aliphatic compounds

Numbering system

CAS number:375-34-8

MDL number:None

EINECS number:206-787-9

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.76

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

Melting point (ºC): 83

Boiling point (ºC, normal pressure): 131

Boiling point (ºC, 5.2kPa): Not available

Refractive index: 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

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: 40.82

2. Molar volume (m³/mol）：172.9

3. isotonic specific volume (90.2K):382.4

4. Surface Tension (dyne/cm):23.9

5. Polarizability(10^-24cm³）：16.18

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.8

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 191

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

Resource:allhdi.com

1,3,5-triisopropylbenzene

Published by BDMAEE on 2024-03-21 | Permalink

Structural formula

Business number	07EZ
Molecular formula	C15H24
Molecular weight	204.35
label	1,3,5-triisopropylbenzene, 1,3,5 triisopropylbenzene, m-triisopropylbenzene, C6H3[CH(CH3)2]3, aromatic compounds

Numbering system

CAS number:717-74-8

MDL number:MFCD00008890

EINECS number:211-941-3

RTECS number:None

BRN number:1862750

PubChem number:24849901

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25/4℃): 0.8499

3. Relative density (20℃, 4℃): 0.85453

4 . Melting point (ºC): -7.4

5. Boiling point (ºC, normal pressure): 238

6. Refractive index at room temperature (n²⁰): 1.4883

7. Refractive index: 1.4880

8. Flash point (ºC): 86

9. Refractive index at room temperature (n²⁵

sup>): 1.4862

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 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

Slightly hazardous to water. Do not allow undiluted or large quantities 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: 68.80

2. Molar volume (cm³/mol): 239.6

3. Isotonic specific volume (90.2K ): 552.4

4. Surface tension (dyne/cm): 28.2

5. Dielectric constant: 2.29

6. Dipole moment (10^-24cm³):

7. Polarizability: 27.27

Compute chemical data

1. Hydrophobic parameter calculation parameters� value (XlogP): 5.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Rotable Number of chemical bonds: 3

5. Number of tautomers: None

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 133

10. Number of isotope atoms: 0

11. Determine Number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14 .The number of uncertain chemical bond stereocenters: 0

15. The number of covalent bond units: 1

Properties and stability

Stable under normal temperature and pressure, avoid contact with oxides

Storage method

Keep the container sealed, put it in a tight container, and store it in a cool, dry place

Synthesis method

None

Purpose

Organic synthesis.

Resource:allhdi.com

2,3,4-Trimethoxybenzoic acid

Published by BDMAEE on 2024-03-18 | Permalink

Structural formula

Business number	05U8
Molecular formula	C10H12O5
Molecular weight	212.2
label	2,3,4-Trimethoxybenzoic acid, Benzoic acid 2,3,4-trimethoxy-, 2,3,4-Trimethoxybenzoic, aromatic compounds

Numbering system

CAS number:573-11-5

MDL number:MFCD00002433

EINECS number:209-350-0

RTECS number:None

BRN number:2696073

PubChem number:24851397

Physical property data

1. Physical property data

1. Character: white or off-white crystal

2. Melting point (℃): 99-102

Toxicological data

None yet

Ecological data

3. Ecological data:

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

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 53.21

2. Molar volume (m³/mol）：173.9

3. isotonic specific volume (90.2K):439.4

4. Surface Tension (dyne/cm):40.6

5. Polarizability（10^-24cm³):21.09

Compute chemical data

4. Calculated chemical data:

1. Hydrophobic parameters Calculate reference value (XlogP）：1.7

2. Hydrogen Bonding Number of donors: 1

3. Hydrogen Bonding Number of receptors: 5

4. Rotatable Number of chemical bonds: 4

5. Topological molecules Polar surface area (TPSA）：65

6. Heavy atoms Quantity: 15

7. Surface charge ：0

8. Complexity ：218

9. Isotope atomic number:0

10. Determine the number of atomic stereocenters:0

11. Uncertain number of atomic stereocenters:0

12. Determine the number of stereocenters of chemical bonds:0

13. Uncertain number of chemical bond stereocenters:0

14. 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.

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

Purpose:

Used as an intermediate in organic synthesis.

3,3′-Diethylthiodicarbonyl cyanogen iodide

Published by BDMAEE on 2024-03-18 | Permalink

Structural formula

Business number	05B5
Molecular formula	C23H23IN2S2
Molecular weight	518.47
label	3-ethyl-2-[5-(3-ethyl-3H-benzothiazole-2-ylidene)-pent-1,3-dienyl]-benzothiazole-3-onium iodide, 3-Ethyl-2-[5-(3-ethyl-3H-benzothiazol-2-ylidene)-penta-1,3-dienyl]-benzothiazol-3-ium iodide, functional dyes, functional pigments, functional dyes, Functional pigments, cyanine dyes, cyanine dyes

Numbering system

CAS number:514-73-8

MDL number:MFCD00074829

EINECS number:208-186-7

RTECS number:DL7060000

BRN number:3838938

PubChem number:24859507

Physical property data

1. Character:Undetermined

2. Density (g/ cm³,25/4): Undetermined

3. Relative vapor density (g/cm³,AIR=1): Not OK

4. Melting point (ºC):249

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

6. Boiling point (ºC,8kPa): Undetermined

7. Refractive Index: Undetermined

8. Flash Point (ºF): 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 the partition coefficient for water: not OK

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

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

19. Solubility:Undetermined

Toxicological data

1. Acute toxicity: mice intraperitoneally LD50: 3mg/kg, no details except lethal dose;

Mouse transvenousLD50: 1mg/kg, no details except lethal dose;

Ecological data

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

Molecular structure data

None yet

Compute chemical data

1. Hydrophobic parameters Calculate the reference value (XlogP):

2. Hydrogen Bonding Number of donors: 0

3. Hydrogen Bonding Number of receptors: 2

4. Rotatable Number of chemical bonds: 5

5, Number of tautomers:

6. Topological molecules Polar surface area (TPSA): 7.1

7. Heavy Atom Quantity: 28

8. Surface charge ：0

9. Complexity ：537

10. Isotope atomic number:0

11. Determine the number of atomic stereocenters:7

12. Uncertain number of stereocenters: 0

13. Determine the number of stereocenters of chemical bonds:3

14. Uncertain number of chemical bond stereocenters:0

15. Number of covalent bond units: 2

Properties and stability

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

Storage method

poison room

Synthesis method

None yet

Purpose

antihelmintics