BDMAEE – Page 139

2-methoxy-5-nitrophenol

Published by BDMAEE on 2024-03-13 | Permalink

Structural formula

Business number	0709
Molecular formula	C7H7NO4
Molecular weight	169.13
label	5-nitroguaiacol, 5-nitro-o-methoxyphenol, 5-Nitroguaiacol, 2-Hydroxy-4-nitroanisole, CH3OC6H3(NO2)OH, Aromatic phenols

Numbering system

CAS number:636-93-1

MDL number:MFCD00015561

EINECS number:211-269-0

RTECS number:None

BRN number:2047074

PubChem number:24883823

Physical property data

1. Properties: yellow powder.

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

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

4. Melting point (ºC): 103-107

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): Undetermined Determined

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

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

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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

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

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

19. Solubility: Undetermined.

Toxicological data

Main irritating effects:

On skin: Irritation to skin and mucous membranes

On eyes: Irritating effects

Sensitization: None Known sensitization effects.

Ecological data

Do not allow undiluted or large quantities of products that are slightly hazardous to water 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: 41.35

2. Molar volume (cm³/mol): 123.7

3. Isotonic specific volume (90.2K ): 334.4

4. Surface tension (dyne/cm): 53.4

5. Polarizability (10^-24cm³): 16.29

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: 3

6. Topological molecule polar surface area 75.3

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

Keep away from oxides.

Storage method

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

Synthesis method

None

Purpose

None

3-Chlorophenoxyacetic acid

Published by BDMAEE on 2024-03-13 | Permalink

Structural formula

Business number	05ZD
Molecular formula	C8H7ClO3
Molecular weight	186.59
label	m-chlorophenoxyacetic acid, m-Chlorophenoxyacetic acid, Phenoxyacetic acid and alcohol (substitution)

Numbering system

CAS number:588-32-9

MDL number:MFCD00015850

EINECS number:209-616-6

RTECS number:None

BRN number:1911185

PubChem ID:None

Physical property data

1. Physical property data

1. Melting point (ºC): 106-111

2. Properties: white crystal

Toxicological data

None

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

Molecular property data:

1, Molar refractive index:44.02

2, Molar volume (m³/mol):136.5

3, Isotonic specific volume (90.2K ):361.3

4, Surface tension (dyne/cm):49.1

5、 Polarizability (10^-24cm³): 17.45

Compute chemical data

4. Calculated chemical data:

1. Hydrophobic parameters Calculate reference value (XlogP）：2

2. Hydrogen Bonding Number of donors: 1

3. Hydrogen Bonding Number of receptors: 3

4. Rotatable Number of chemical bonds: 3

5. Topological molecules Polar surface area (TPSA）：46.5

6. Heavy atoms Quantity: 12

7. Surface charge ：0

8. Complexity ：160

9. Isotope atomic number:0

10. Determine the number of atomic stereocenters:0

11. Uncertain number of atomic stereocenters:0

12. Determine the chemical bond configuration Number of centers: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, hydrogen chloride.

Storage method

Storage:

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

Synthesis method

None

Purpose

None

2-Butanethiol

Published by BDMAEE on 2024-03-13 | Permalink

Structural formula

Business number	05AV
Molecular formula	C4H10S
Molecular weight	90.19
label	2-Butanethiol, sec-butyl mercaptan, 1-Methyl-1-propanethiol, sec-Butyl mercaptan, Mercaptan C4, CH3CH2CH(SH)CH3

Numbering system

CAS number:513-53-1

MDL number:MFCD00004865

EINECS number:208-165-2

RTECS number:None

BRN number:1718766

PubChem number:24846588

Physical property data

1. Character: Undetermined

2. Density (g/ cm³,25/4℃): 0.83

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC,Normal pressure):84.6-85.2

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

7. Refractive index:1.436

8. Flash Point (ºF):70

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

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:28.43

2、 Molar Volume（m³/mol)：108.9

3、 Isotonic specific volume (90.2K):240.5

4、 Surface tension（dyne/cm)：23.7

5、 Polarizability(10^-24cm³）：11.27

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.8

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 1

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 19.6

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

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

Storage method

Stored in a cool, dry, 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

2-Fluoropyridine

Published by BDMAEE on 2024-03-13 | Permalink

Structural formula

Business number	04JD
Molecular formula	C5H4FN
Molecular weight	97.09
label	Heterocyclic compounds

Numbering system

CAS number:372-48-5

MDL number:MFCD00006224

EINECS number:206-757-5

RTECS number:UT3900000

BRN number:1515

PubChem number:24894777

Physical property data

一 , physical property data

Traits ：Colorless transparent liquid

Density (g/mL,25/4℃): 1.336

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

Melting point (ºC): Not available

Boiling point (ºC, normal pressure): 125-127

Boiling point (ºC, 5.2kPa): Not available

Refractive index: 1.466

Flash Point (ºC): 28

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:Do not� .

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:24.33

2. Molar volume (m³/mol):86.8

3. Isotonic specific volume (90.2K): 208.5

4. Surface tension (dyne/cm): 33.2

5. Polarizability（10^-24cm³): 9.64

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 12.9

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 56

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

Used as pharmaceutical and pesticide intermediates

9H-Cetadenonanol chloride

Published by BDMAEE on 2024-03-13 | Permalink

Structural formula

Business number	04SC
Molecular formula	C9HOClF16
Molecular weight	464.54
label	9H-Cetadenonanol chloride, DAIKIN C-5808, 9H-HEXADECAFLUORONONANOYL CHLORIDE, 9H-PERFLUORONONANOYL CHLORIDE, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl chloride, 9H-Perfluorononanoyl chloride 97%, 9H-Perfluorononanoylchloride97%, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluoro

Numbering system

CAS number:423-95-0

MDL number:None

EINECS number:207-033-1

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.803

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

Melting point (ºC): Not available

Boiling point (ºC, normal pressure):166

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.322

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

None

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 6.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 17

4. Number of rotatable chemical bonds: 8

5. Number of tautomers: none

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 27

8. Surface charge: 0

9. Complexity: 580

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

2-methyl-2-pentene

Published by BDMAEE on 2024-03-13 | Permalink

Structural formula

Business number	06RT
Molecular formula	C6H12
Molecular weight	84.16
label	None

Numbering system

CAS number:625-27-4

MDL number:MFCD00009382

EINECS number:210-883-6

RTECS number:SB2240000

BRN number:1731107

PubChem number:24885812

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25/4℃): 0.69

3. Relative vapor density (g/mL, air=1): 2.9

4. Melting point (ºC): -135

5. Boiling point (ºC, normal pressure): 66.9

6. Solubility parameter (J·cm^-3)^0.5: 15.375

7. Refractive index (n²⁰_D): _1.4004

8. Flash point (ºC): -23

9. van der Waals area (cm²·mol^{– 1}): 9.400×10⁹

10. van der Waals volume (cm³·mol^-1): 64.720

11. Liquid phase standard hot melt (J·mol^-1·K^-1): 180

12. Saturated vapor pressure (kPa, 60ºC): 43.46

13. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -3977.52

14. Liquid phase standard claimed heat (enthalpy) (kJ·mol^-1): -98.53

15. Gas phase standard combustion heat (enthalpy) ( kJ·mol^-1): -4009.19

16. The gas phase standard claims heat (enthalpy) (kJ·mol^-1): -66.85

17. Gas phase standard entropy (J·mol^-1·K^-1): 378.44

18. Gas phase standard generation Free energy (kJ·mol^-1): 64.15

19. Gas phase standard hot melt (J·mol^-1·K^{– 1}): 126.61

20. Solubility: Insoluble in water, soluble in ethanol and ether.

Toxicological data

1. Acute toxicity: Rat (inhalation) LC50: 114mg/m3

Mouse (inhalation) LC50: 130mg/m3

Since the LD50 of table salt is 3,000 mg/m3 kg, the acute toxicity level of BPA is the same as that of table salt.

Ecological data

This substance is harmful to the environment and special attention should be paid to atmospheric pollution.

Molecular structure data

1. Molar refractive index: 29.74

2. Molar volume (cm³/mol): 120.9

3. Isotonic specific volume (90.2K ): 254.2

4. Surface tension (dyne/cm): 19.5

5. Polarizability (10^-24cm³）��2.49

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 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: 6

8. Surface charge: 0

9. Complexity: 47.1

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

1. Keep away from oxides and acids.

2. Exist in smoke.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 30℃. They should be stored separately from oxidants and acids, and avoid mixed storage.

Synthesis method

None

Purpose

None

2-Methyl-6-nitroaniline

Published by BDMAEE on 2024-03-13 | Permalink

Structural formula

Business number	05U0
Molecular formula	C7H8N2O2
Molecular weight	152.15
label	2-amino-3-nitrotoluene, 6-nitro-2-methylaniline, 6-nitro-o-toluidine, 6-nitro-O-toluidine, 2-Amino-3-nitrotoluene, 6-Nitro-o-toluidine, Medicine

Numbering system

CAS number:570-24-1

MDL number:MFCD00007744

EINECS number:209-329-6

RTECS number:None

BRN number:1868029

PubChem number:24869568

Physical property data

1. Physical property data

1. Flashpoint (℃）：110

2. Melting point (℃):93-96

3. Solubility:Water-soluble<0.1 g/100 mL at 23°C

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 41.85

2. Molar volume (m³/mol）：119.8

3. isotonic specific volume (90.2K):326.2

4. Surface Tension ():54.9

5. Polarizability（10^-24cm³):16.59

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2

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: none

6. Topological molecule polar surface area 71.8

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 155

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:

Orange or yellow prismatic crystals. Melting point97℃. Soluble in alcohol, ether and benzene

And chloroform, slightly soluble in water.

Storage method

None

Synthesis method

For o-methylacetanilide70%Nitro-o-methyl obtained by nitration with nitric acid

Acetanilide, heated to boiling with concentrated hydrochloric acid, the reaction product is carried out

Steam distillation to obtain6-Nitro-o-toluidine, yield About50%.

Preparation method:

Purpose

Uses: used in organic synthesis.

Potassium thiocyanide

Published by BDMAEE on 2024-03-13 | Permalink

Structural formula

Business number	049G
Molecular formula	KSCN
Molecular weight	97.18
label	potassium thiocyanate, Potassium sulfocya-nate, Potassium rhodanide, refrigerant, indicator, stripping agent, Inorganic corrosion inhibitor materials

Numbering system

CAS number:333-20-0

MDL number:MFCD00011413

EINECS number:206-370-1

RTECS number:XL1925000

BRN number:3594799

PubChem ID:None

Physical property data

1. Properties: colorless monoclinic crystal.

2. Density (g/mL, 25/4℃): 1.886

3. Melting point (ºC): 172.3

4. Boiling point (ºC, Normal pressure): 500

5. Flash point (ºC): 500

6. Solubility: soluble in water, ethanol and acetone.

7. Refractive index: 1.660

Toxicological data

Acute toxicity: LD50: 590 mg/kg (orally in mice); 850 mg/kg (orally in rats)

When large doses cause acute poisoning, it can cause nausea, vomiting, and abdominal pain. , diarrhea and other gastrointestinal dysfunction, blood pressure fluctuations, and slow heart rate.

Maximum allowable concentration in air: 50mg/m3

Ecological data

This substance is harmful to the environment. Special attention should be paid to the pollution of water bodies.

Molecular structure data

None

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 24.8

7. Number of heavy atoms: 4

8. Surface charge: 0

9. Complexity: 34.5

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

1. Semi-hydrated crystals (KSCN·0.5H2O) can be obtained at low temperatures, which are stable at -29.5~6.8℃, turn blue when heated to about 430℃, but turn colorless again after cooling. Decomposes when heated to 500°C. When in contact with ferrous salts, blood-red ferric thiocyanide is produced, but in the presence of ferrous salts, there is no reaction. poisonous. Solubility g/100g water 177 (0℃), 239 (25℃), 673.6 (99℃).

Storage method

1. Should be stored in a cool, dry place. Pay attention to moisture-proof, do not press, and prevent opening the lid and breaking the barrel.

2. Keep away from fire and heat sources. Do not store or transport together with acids and foods.

Combinedmethod

1. It can be obtained by the reaction of potassium cyanide and sulfur or by the pressure synthesis reaction of carbon disulfide and ammonia water to generate ammonium thiocyanate, which is then reacted with potassium carbonate. The ammonium thiocyanate conversion method carries out a pressurized synthesis reaction between carbon disulfide and ammonia water to generate ammonium thiocyanate and by-product ammonium hydrogen sulfide, and then through desulfurization and evaporation, the ammonium hydrogen sulfide is decomposed into hydrogen sulfide and removed. It starts slowly at the liquid temperature of 105°C. Add potassium carbonate solution to generate potassium thiocyanate. A large amount of carbon dioxide and ammonia will be produced during the reaction. Ammonia can be recycled and used. The reaction solution is filtered to remove insoluble matter, evaporated under reduced pressure, and then cooled, crystallized, and centrifuged to obtain industrial potassium thiocyanate. The reaction formula is as follows:
2. The crude product is obtained by the metathesis reaction of potassium salt and ammonium thiocyanate. The purification method is to recrystallize multiple times in boiling ethanol, and then at 100 ℃, dry under reduced pressure and store in a desiccator filled with concentrated sulfuric acid. 3.Use ammonium thiocyanate conversion method. Sulfur dioxide and ammonia are synthesized under pressure to generate ammonium thiocyanate and by-product ammonium thiocyanate. The ammonium thiocyanate is decomposed into hydrogen sulfide and removed through desulfurization and evaporation. Potassium carbonate solution is slowly added when the liquid temperature is 105°C, that is Potassium thiocyanate is generated.

Purpose

1. Analytical reagent, used to identify ferric iron, copper, silver and conduct urine tests. It is also an indicator for legal titanium. It is used as stripping agent and refrigerant in the electroplating industry; it can also be used in the dye industry, photography industry, pesticides and other fields.

2.Packaged in plastic barrels lined with polyethylene plastic bags, with net weight of 25kg or 40kg per barrel. This product is easily deliquescent and should be stored in a ventilated, dry and clean warehouse. Do not pressure. Protect from rain and sunlight during transportation. Do not store or transport together with acid or food.

3.Used for cyanide copper plating, cyanide silver plating and removal of nickel plating on copper and copper-tin alloy substrates It is mainly used as an additive in solutions such as black nickel plating and silver plating electrolyte.

4. Used as corrosion inhibitor in detergents.

1-methylhydantoin

Published by BDMAEE on 2024-03-13 | Permalink

Structural formula

Business number	06GZ
Molecular formula	C4H6N2O2
Molecular weight	114.10
label	hydantoin, 1-methylalantoin

Numbering system

CAS number:616-04-6

MDL number:MFCD00003187

EINECS number:210-460-6

RTECS number:None

BRN number:None

PubChem number:24896963

Physical property data

Physical property data:
1. Melting point (℃):156-160

Toxicological data

None

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:25.71

2, Molar volume (m³/mol):88.7

3, Isotonic specific volume (90.2K ):225.4

4, Surface tension (dyne/ cm):41.5

5, Polarizability (10^-24cm³):10.19

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.9

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

p>

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 5

6. Topological molecule polar surface area 49.4

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 143

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

Purpose

None

Tri-n-butyl borate

Published by BDMAEE on 2024-03-13 | Permalink

Structural formula

Business number	079A
Molecular formula	C12H27BO3
Molecular weight	230.15
label	Tributyl borate, Butyl borate, Tri-n-butyl borate, Tributoxyborane, Boric acid tributylester, Tributoxyborane, [CH3(CH2)3O]3B, Semiconductor boron diffusion source, fire retardant, adhesive, Dehydration desiccant

Numbering system

CAS number:688-74-4

MDL number:MFCD00009434

EINECS number:211-706-5

RTECS number:ED4900000

BRN number:1703865

PubChem number:24889407

Physical property data

1. Properties: Colorless liquid, easy to absorb moisture.

2. Density (g/mL, 20/4℃): 0.8583

3. Relative vapor density (g/mL, air=1): 7.9

4. Melting point (ºC): -70

5. Boiling point (ºC, normal pressure): 230-235

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

7. Refractive index (20ºC): 1.4096

8. Flash point (ºC): 93

9. Viscosity (mPa·s, 20ºC): 1.20

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

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

12. Vapor pressure (kPa, 103.8ºC): 10

13. Heat of evaporation (KJ/mol, 25ºC): 52.79

14. Heat of generation (KJ/mol): -1192.0

15. Heat of combustion (KJ/mol): 8060.4

16. Critical temperature (ºC): 470.0

17. Critical pressure (KPa): 19.9

18. Boiling point rising constant: 0.051

19. Solubility: soluble in water, soluble in benzene and dioxane.

Toxicological data

1. Acute toxicity: Mouse (oral) LD50: 2,150 mg/kg; Mouse (peritoneal) LDLo: 500mg/kg

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

Ecological data

Do not allow undiluted or large quantities of products that are slightly hazardous to water to come into contact with groundwater, waterways or sewage systems. Do not discharge materials into the surrounding environment without government permission.

Molecular structure number�

1. Molar refractive index: 66.30

2. Molar volume (cm³/mol): 267.6

3. Isotonic specific volume (90.2K): 605.5

4. Surface tension (dyne/cm): 26.1

5. Dielectric constant:

6. Dipole moment (10^-24 cm³):

7. Polarizability: 26.28

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: 3

4. Number of rotatable chemical bonds: 12

5. Number of tautomers: none

6. Topological molecule polar surface area 27.7

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 110

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 moisture. Easy to absorb moisture and decompose when exposed to water.

Storage method

Store in a container filled with dry inert gas and placed in a cool, dry place. The storage area must be locked and the keys must be given to the technical experts and their assistants. Avoid moisture and humidity. Keep away from oxidizing agents.

Synthesis method

1. Obtained from the reaction of n-butanol and boric acid.

Refining method: It mainly contains impurities such as boric acid and alcohol produced by hydrolysis. Refined by vacuum distillation.

2. Preparation method:

In a reaction bottle equipped with a dropping funnel and a fractionation device (30cm fractionation column), add 62g of analytically pure boric acid (1.0mol), n-butyl Alcohol (2) 333g (4.5mol), a few grains of zeolite. Heat with electric heating mantle until boiling. Control the distillation rate to about 40Ml/30min, the temperature at the top of the fractionating column to be 91°C, and the distillation is completed in about 2 hours. The distillate is an azeotrope of butanol and water. Place the azeotrope in a separatory funnel, separate the aqueous layer, dry the upper layer with anhydrous magnesium sulfate, then add it back to the reaction flask, and carry out fractionation as before. The temperature at the top of the fractionation column gradually rises to 110~112℃. Then perform fractional distillation under reduced pressure. First, unreacted butanol is evaporated, and then the fraction at 114-115°C/2.0kPa is collected to obtain 200g of tributyl borate (1) with a yield of 90%. ^[1]

Purpose

This product is an intermediate for preparing boron hydride compounds, a semiconductor boron diffusion source, a fire retardant, an adhesive, and a dehydration desiccant for anhydrous systems. Used as a solvent for resins, plasticizers, surfactants, bactericides, etc. It is also used to prepare semiconductor components, organic boron compounds and high-purity boron.