BDMAEE – Page 121

2,4-dihydroxybenzophenone

Published by BDMAEE on 2024-03-22 | Permalink

Structural formula

Business number	068Z
Molecular formula	C13H10O3
Molecular weight	214.22
label	None yet

Numbering system

CAS number:606-12-2

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

Physical property data:
1. Character: light yellow needle crystal or white powder.

2. Melting point (℃):142.6-144.6

3. Boiling point (ºC,133.32pa):194

4. Solubility: Soluble in ethanol, ether, cold benzene and glacial acetic acid, Virtually insoluble in cold water.

5. Toxicity: Orally administered to white ratsLD50grey8600mg/Kilogram, for mice2336mg/Kilograms.

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:59.80

2, Molar volume (m³/mol):164.4

3, Isotonic specific volume (90.2K ):456.9

4, Surface tension (dyne/ cm):59.6

5, Polarizability (10^-24cm³): 23.71

Compute chemical data

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

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 19

6. Topological molecule polar surface area 57.5

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 244

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. Basic properties

Irritant to eyes, respiratory system and skin.

Storage method

2. Storage

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

Synthesis method

3. Brief description of production method

There are four main methods.1.Resorcinol and benzoyl chloride as raw materials.2. Uses resorcinol and trichlorotoluene as raw materials.3.Made with benzoic acid and resorcinol as raw materials4.Phthalic anhydride and resorcinol Prepared by condensation2- ( 2′,4′-Dihydroxybenzoyl)benzoic acid, obtained by dehydroxylation reaction2,4-Dihydroxydi Benzophenone.

Purpose

4. Purpose

Used as UV absorber, derived from this product2-Hydroxy-4-Methoxybenzophenone (UV-9), 2-Hydroxy-4-n-Octyloxybenzophenone (UV-531) and other benzophenones, Such compounds as well as other monohydroxy, dihydroxy, trihydroxy, and tetrahydroxy compounds are the most widely used absorption light stabilizers. Can absorb290-400Nano ultraviolet light, and has good compatibility with most synthetic resins Capacitive, widely used in polymer materials. 2,4-Dihydroxybenzophenone is suitable for polyvinyl chloride, polystyrene, epoxy resin, cellulose resin, unsaturated polyester, coatings and synthetic rubber, etc. Maximum absorption wavelength range280-340Nano, general usage0.1-1%. However, the light stabilizing effect of this product is not outstanding.

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别孕烯醇酮

Published by BDMAEE on 2024-03-22 | Permalink

结构式

物竞编号	05BQ
分子式	C21H34O2
分子量	318.50
标签	暂无

编号系统

CAS号：516-55-2

MDL号：暂无

EINECS号：208-224-2

RTECS号：暂无

BRN号：暂无

PubChem号：暂无

物性数据

1. 性状：未确定

2. 密度（g/ cm³,25/4℃）：未确定

3. 相对蒸汽密度（g/cm³,空气=1）：未确定

4. 熔点（ºC）：未确定

5. 沸点（ºC,常压）：未确定

6. 沸点（ºC,8kPa）：未确定

7. 折射率：未确定

8. 闪点（ºC）：未确定

9. 比旋光度（º）：未确定

10. 自燃点或引燃温度（ºC）：未确定

11. 蒸气压（kPa,25ºC）：未确定

12. 饱和蒸气压（kPa,60ºC）：未确定

13. 燃烧热（KJ/mol）：未确定

14. 临界温度（ºC）：未确定

15. 临界压力（KPa）：未确定

16. 油水（辛醇/水）分配系数的对数值：未确定

17. 爆炸上限（%,V/V）：未确定

18. 爆炸下限（%,V/V）：未确定

19. 溶解性：未确定

毒理学数据

1、急性毒性：小鼠经静脉TDLo：40mg/kg，除致死剂量外无详细说明；

生态学数据

该物质对环境可能有危害，对水体应给予特别注意。

分子结构数据

1、摩尔折射率：92.30

2、摩尔体积（m³/mol）：292.1

3、等张比容（90.2K）：748.5

4、表面张力（dyne/cm）：43.1

5、极化率（10^-24cm³）：36.59

计算化学数据

1.疏水参数计算参考值（XlogP）:4.9

2.氢键供体数量:1

3.氢键受体数量:2

4.可旋转化学键数量:1

5.互变异构体数量:3

6.拓扑分子极性表面积37.3

7.重原子数量:23

8.表面电荷:0

9.复杂度:500

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:8

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

性质与稳定性

按规格使用和贮存，不会发生分解，避免与氧化物接触

贮存方法

储存于阴凉、干燥、通风良好的库房。远离火种、热源。防止阳光直射。包装密封。应与酸类、食用化学品分开存放，切忌混储。储区应备有合适的材料收容泄漏物。

合成方法

暂无

用途

暂无

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Benzyl stearic acid

Published by BDMAEE on 2024-03-22 | Permalink

Structural formula

Business number	06HL
Molecular formula	C10H10O4
Molecular weight	194.18
label	Benzylmethylmalonic acid, Benzyl-malonsaeure, acidic solvent

Numbering system

CAS number:616-75-1

MDL number:MFCD00004261

EINECS number:210-491-5

RTECS number:OO0525000

BRN number:643530

PubChem number:24848075

Physical property data

1. Properties: white prismatic crystals.

2. Density (g/mL, 25/4℃): 1.37

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

4 . Melting point (ºC): 117~120

5. Boiling point (ºC, normal pressure): 378.4

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

7. Refractive index: Undetermined

8. Flash point (ºC): 196.8

9. Specific 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. 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: easily ethanol, ether, water and hot benzene.

Toxicological data

None

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

1. Molar refractive index: 48.15

2. Molar volume (cm³/mol): 144.8

3. Isotonic specific volume (90.2K ): 404.4

4. Surface tension (dyne/cm): 60.6

5. Polarizability (10^-24cm³)：19.09

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.5

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 74.6

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 204

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters�:0

12. Uncertain number of stereocenters of atoms: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain chemical bonds Number of stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Heat to 180℃ and decompose into carbon dioxide and hydrogenated cinnamic acid. Irritating.

2. Exist in smoke.

Storage method

This product should be kept sealed.

Synthesis method

None

Purpose

Organic synthesis.

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Ethyl thioacetate

Published by BDMAEE on 2024-03-22 | Permalink

Structural formula

Business number	06SA
Molecular formula	C4H8OS
Molecular weight	104.17
label	S-ethyl thioacetate, Ethyl thioacetate, Ethanethioic acid S-ethyl ester, Ethyl thioacetate, CH3COSC2H5

Numbering system

CAS number:625-60-5

MDL number:MFCD00015178

EINECS number:210-904-9

RTECS number:None

BRN number:1737643

PubChem number:24901606

Physical property data

1. Characteristics: foul-smelling liquid.

2. Density (g/mL,25/4℃): 0.979

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

4. Melting point (ºC):

5. Boiling point (ºC,Normal pressure): 115-117

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

7. Refractive index: 1.458

8. Flash Point (ºC): 18

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: Insoluble in water.

Toxicological data

None

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: 28.60

2. Molar Volume (cm³/mol):105.6

3. Isotonic specific volume (90.2K) ：247.0

4. Surface Tension (dyne/cm）：29.8

5. Polarization Rate（10^-24cm³):11.34

Compute chemical data

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

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 42.4

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 51.5

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: 1

Properties and stability

Keep away from oxidizing agents

Storage method

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

Synthesis method

Synthesized from acetyl chloride and ethyl mercaptan.

Purpose

Edible spices.

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2-methylimidazole

Published by BDMAEE on 2024-03-22 | Permalink

Structural formula

Business number	07A6
Molecular formula	C4H6N2
Molecular weight	82.10
label	2-Methyl-1,3-azocene, 2-Methyl-1H-imidazole, 2-methylimidazole, 2-Methylglyoxaline, 2-methylimidazole, 2-Methyl-1H-Imidazole, 2-methylglyoxaline, Hardener, curing accelerator, Intermediates between the drug metronidazole and the feed growth promoter dimethazole

Numbering system

CAS number:693-98-1

MDL number:MFCD00005190

EINECS number:211-765-7

RTECS number:NI7175000

BRN number:1368

PubChem number:24896976

Physical property data

1. Properties: white, beige or light yellow columnar crystals

2. Melting point (℃): 136 (142~143)

3. Boiling point (℃): 267

4. Solubility: Soluble in water, ethanol, slightly soluble in cold benzene.

Toxicological data

Acute toxicity: mouse (oral) LD50: 1400 mg/kg; rat (peritoneal) LD50: 480 mg/kg

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

Can cause sensitizing reactions to the skin.

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: 23.60

2. Molar volume (cm³/mol): 77.2

3. Isotonic specific volume (90.2K): 198.6

4. Surface tension (dyne/cm): 43.7

5. Dielectric constant:

6. Dipole moment (10^-24 cm³):

7. Polarizability: 9.35

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: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 28.7

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 44.8

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. Stay away from oxides and acids. This product is poisonous! Its toxicity is similar to that of diamines�. Production equipment must be sealed to prevent running, popping, dripping and leaking. Operators should wear protective equipment to avoid direct contact with this product.

2.Toxic, causing allergic reactions to the skin, and its toxicity is similar to diamines. Mice received LD501400mg/kg orally and LD50480mg/kg intraperitoneally. Operators should wear protective masks and rubber gloves.
　

Storage method

1. Store in a sealed container and keep in a cool, dry place. The storage area must be locked and the keys must be given to the technical experts and their assistants. Store away from oxidizing agents. Store in a cool, ventilated, dry place. Heat, moisture and sun protection. Store and transport according to regulations on toxic substances. 2. Packed in iron barrels or wooden barrels, lined with plastic bags and stored in a cool and ventilated place. Protect from heat, sun and moisture. Store and transport according to regulations on toxic chemicals.

Synthesis method

1. Obtained from 2-methylimidazoline by eliminating dehydrogenation. Heat and melt 2-methylimidazoline (melting point 107°C), carefully add active nickel, raise the temperature to 200-210°C and react for 2 hours. Lower the temperature to below 150°C, add water to dissolve, filter while hot, separate the active nickel, concentrate the filtrate until the temperature is above 140°C, discharge and cool to obtain 2-methylimidazole. Using this method to produce products with a purity of ≥98%, 1 ton of product consumes 1095kg of ethylenediamine (95%) and 975kg of acetonitrile. A better method is to use glyoxal and aldehydes as raw materials.

2.Heat and melt 2-methylimidazoline (melting point 107℃), carefully add active nickel, raise the temperature to 200~210℃, and catalyze dehydrogenation reaction for 2 hours. Lower the temperature to below 150°C, add water to dissolve, filter while hot, separate the active nickel, concentrate the filtrate until the temperature is above 140°C, discharge and cool to obtain 2-methylimidazole.

3.The glyoxal method uses glyoxal as raw material and reacts with acetaldehyde at around 45℃ Cyclization reaction with ammonia, then dehydration, crystallization and separation to prepare 2-methylimidazole. The advantages of the glyoxal process route are mainly the wide source of raw materials, short process route, low production cost, and low pollution. Therefore, this process has relatively strong advantages. All existing domestic manufacturers producing 2-methylimidazole adopt this process route.

Purpose

1. This product is an intermediate between the drug metronidazole and the feed growth promoter dimethazole. It is also a curing agent for epoxy resin and other resins. As a medium-temperature curing agent for epoxy resin, it can be used alone, but it is mainly used as a curing accelerator for powder molding and powder coating.
2. This product is also an intermediate of the drug metronidazole.

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6-mercaptopurine nucleoside

Published by BDMAEE on 2024-03-22 | Permalink

Structural formula

Business number	05UM
Molecular formula	C10H12N4O4S
Molecular weight	284.29
label	6-mercaptopurine-9-D-nucleoside, 6-Mercaptopurine riboside, 6-Purinethiol riboside, 6-Thioinosine, aromatic compounds

Numbering system

CAS number:574-25-4

MDL number:MFCD00005743

EINECS number:209-371-5

RTECS number:UP0710000

BRN number:40536

PubChem number:24888331

Physical property data

1. Physical property data

1. Boiling point (ºC):220-223

2 . Freezing point (ºC):-20

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 65.37

2. Molar volume (m³/mol）：140.0

3. isotonic specific volume (90.2K):434.4

4. Surface Tension (dyne/cm):92.5

5. Polarizability（10^-24cm³): 25.91

Compute chemical data

4. Calculated chemical data:

1. Hydrophobic parameters Calculate reference value (XlogP）：-0.6

2. Hydrogen Bonding Number of donors: 4

3. Hydrogen Bonding Number of receptors: 6

4. Rotatable Number of chemical bonds: 2

5. Topological molecules Polar surface area (TPSA）：112

6. Number of heavy atoms:19

7. Surface charge ：0

8. Complexity ：409

9. Isotope atomic number:0

10. Determine the number of atomic stereocenters:4

11. Uncertain number of 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

None

Storage method

None

Synthesis method

None

Purpose

None

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N-allylaniline

Published by BDMAEE on 2024-03-22 | Permalink

Structural formula

Business number	05ZT
Molecular formula	C9H11N
Molecular weight	133.19
label	Allylaniline, N-allylaniline, Allylamine benzene, N-(2-propylene)aniline, C6H5NHCH2CH=CH2

Numbering system

CAS number:589-09-3

MDL number:MFCD00008638

EINECS number:209-633-9

RTECS number:None

BRN number:None

PubChem number:24890703

Physical property data

1. Physical property data

1. Density:0.982

2. Refractive index:1.563

3. Flashpoint (°F):193

4. Boiling point (ºC):218-220

Toxicological data

None

Ecological data

None

Molecular structure data

None

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.5

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 12

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 92.9

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

None

Storage method

None

Synthesis method

None

Purpose

None

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(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

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Acetone dicarboxylic acid

Published by BDMAEE on 2024-03-22 | Permalink

Structural formula

Business number	05L9
Molecular formula	C5H6O5
Molecular weight	146.10
label	1,3-acetonedicarboxylic acid, 3-pentanonedioic acid, 3-oxoglutaric acid, Beta-glutinic acid, Beta-ketoglutarate, Acetone diacetic acid, Acetonicarboxylic acid, 1,3-Acetonedicarboxylic acid, 3-Oxoglutaric acid

Numbering system

CAS number:542-05-2

MDL number:MFCD00002711

EINECS number:208-797-9

RTECS number:None

BRN number:1447081

PubChem ID:None

Physical property data

1. Properties: Colorless needle-like crystals

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

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

4. Melting point (ºC): 133

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

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

7. Refractive index: Undetermined

8 . Flash point (ºF): Not determined

9. Specific rotation (º): Not determined

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

p>

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

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

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

19. Solubility: Easily soluble in water and alcohol, insoluble in chloroform and benzene, slightly soluble in ether and ethyl acetate

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: 28.37

2. Molar volume (cm³/mol): 97.4

3. Isotonic specific volume (90.2K ): 279.7

4. Surface tension (dyne/cm): 67.9

5. Polarizability (10^-24cm³)：11.24

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.7

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 5

6. Topological molecule polar surface area 91.7

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 153

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 at 2-8°C 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

1. It is prepared by using citric acid as raw material and removing formic acid in the presence of concentrated sulfuric acid. In the industrial process, fuming sulfuric acid is first put into the reaction tank, and when it is cooled to below 50°C, citric acid is added in portions with stirring. The weight ratio of ingredients is citric acid: oleum 1:2.34. After adding, raise the temperature to 40-45°C, keep the reaction for 3 hours, then lower the temperature to below 10°C, add normal water dropwise (keep the temperature below 40°C), and then cool to about 15°C, centrifuge, rinse with ice water, and spin dry to obtain the finished product.

2. Preparation method:

Into a 3L reaction bottle ^① equipped with a stirrer and thermometer, add 1500g (780mL) of oleum 20% ), cool to -5°C in an ice-salt bath, slowly add 450g (2.14mol) of finely ground citric acid monohydrate (2) ^② in batches while stirring, and control the temperature not to exceed 0°C, about Completed in 3 hours. Slowly rise to room temperature, and a large number of bubbles (carbon monoxide gas) will be generated. Stir the reaction until the liquid turns into a light yellow clear liquid and no carbon monoxide emerges. Cool to about 0℃, slowly pour into 800g of crushed ice while stirring, and a white solid will precipitate. Filter with suction, wash with cold water, then wash with ethyl acetate ^③, and dry to obtain acetone dicarboxylic acid (1) 266g, yield 85%, mp 132~134℃ (decomposition), sealed and stored at low temperature . Note: ① The reaction vessel should be larger because carbon monoxide is generated during the reaction and a large amount of foam is produced. This should be done under well-ventilated conditions. ②Citric acid should be ground finely, otherwise the lumps will not easily participate in the reaction due to the viscosity of the reaction. ③The product has poor stability and is easy to hydrolyze. If the purity is not high, it will decompose faster. Please pay attention to low temperature storage or use it as soon as possible. ^[1]

Purpose

Pharmaceutical intermediates, used for anticholinergic drugs such as atropine and anisodamine.

Resource:allhdi.com

1H-Perfluorooctane

Published by BDMAEE on 2024-03-22 | Permalink

Structural formula

Business number	04A4
Molecular formula	C8HF17
Molecular weight	420.07
label	1H-Perfluorooctane, 1H-PERFLUOROOOCTANE, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-HEPTADECAFLUOROOOCTANE, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-HEPTADECAFLUOROOOCTANE 99%, 1H-Perfluorooctane 98%, 1H-Perfluorooctane98%, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane

Numbering system

CAS number:335-65-9

MDL number:None

EINECS number:206-395-8

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.758

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

Melting point (ºC): Not available

Boiling point (ºC, normal pressure):18
Boiling point (ºC, 5.2kPa): No Use

Refraction Rate: 1.300

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

2. 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: 41.61

2. Molar volume (m³/mol）：253.9

3. isotonic specific volume (90.2K):475.0

4. Surface Tension (dyne/cm):12.2

5. Polarizability（10^-24cm³):16.49

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 6.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 17

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 25

8. Surface charge: 0

9. Complexity: 481

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