BDMAEE – Page 98

3-Bromo-o-xylene

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	05V4
Molecular formula	C8H9Br
Molecular weight	185.07
label	1-Bromo-2,3-dimethylbenzene, 1-Bromo-2,3-dimethylbenzene, aromatic compounds

Numbering system

CAS number:576-23-8

MDL number:MFCD00000069

EINECS number:209-398-2

RTECS number:None

BRN number:2077312

PubChem number:24891945

Physical property data

1. Physical property data

1. Density: 1.365g/mL at 25 °C (lit.

2. Boiling point (ºC, normal pressure): 214

3. Refractive index: n20/D 1.560(lit.)

4. Flash point (ºC): 177

Toxicological data

None yet

Ecological data

None yet

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): None

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: 90.6

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

Incompatible materials: strong oxidants, strong acids.

Storage method

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

Synthesis method

Add 106g (1mol) of o-xylene and 107mL (1.97mol) of 98% o-xylene into a 3L four-neck bottle equipped with stirring, reflux tube and thermometer. Concentrated sulfuric acid, then stirred and heated at 100°C for 1.5h, then cooled to room temperature. After adding 1500 mL of water and stirring to dissolve, neutralize to pH 7 with an alkali solution of 473 g of hydrated barium hydroxide and 750 mL of water while stirring. Filter while hot, pour the filtrate into a 3L three-necked bottle, add 192g (1.2mol) of bromine, 200g of barium bromide, and 700mL of water at 50~60℃ while stirring, and stir at 50~60℃.�Reaction 15h. Then cool, filter, wash with 200mL×2 water, and dry in vacuum to obtain about 231g of 3-bromo-o-xylenesulfonate barium salt, with a yield of 69%.

Purpose

Used as an intermediate in organic synthesis.

Resource:allhdi.com

3-iodoaniline

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	06SR
Molecular formula	C6H6IN
Molecular weight	219.02
label	m-iodoaniline, 3-iodoaniline, m-Iodoaniline, m-Aminoiodobenzene, IC6H4NH2

Numbering system

CAS number:626-01-7

MDL number:MFCD00007781

EINECS number:210-922-7

RTECS number:BY3750000

BRN number:636058

PubChem number:24896111

Physical property data

1. Characteristics: colorless or brown low melting point solid.

2. Density (g/mL,25/4℃): 1.82

3. Relative vapor density (g/mL,AIR=1): 7.55

4. Melting point (ºC)：21-24

5. Boiling point (ºC,Normal pressure): 271

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

7. Refractive index: 1.682

8. Flash point (ºC): 124

9. Specific optical rotation (º): Undetermined

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

11. Vapor pressure (kPa,25ºC): 0.007

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

13. Heat of combustion (KJ/mol): 51.0

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of water) partition coefficient: 2.74

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

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

19. Solubility: Insoluble in water.

Toxicological data

1, acute toxicity: mice (intravenous) LD50: 100mg/kg

Rat (peritoneal)LD50： 274mg /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

For products that are slightly harmful to water, do not let large amounts of products come into contact with groundwater, waterways or sewage systems. Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Moore refraction Rate: 43.39

2. Molar volume (cm³/mol):113.7

3. isotonic ratio (90.2K）：308.7

4. Surface Tension (dyne/cm）：54.1

5. Polarization Rate（10^-24cm³):17.20

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 26

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 74.9

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 oxides, light.

Storage method

Store in an airtight container, protected from light, and refrigerated. Store away from oxidizing agents.

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

N,N-dimethylcephalin

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	053J
Molecular formula	C12H16N2O
Molecular weight	204.27
label	N,N-dimethylcephalin, Bufotryptamine

Numbering system

CAS number:487-93-4

MDL number:None

EINECS number:207-667-9

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character: Undetermined

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/Water) logarithm of the partition coefficient: not OK

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

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

19. Solubility: Undetermined

Toxicological data

Acute toxicity: human intravenous TDLo: 57ug/kg, Peripheral nerves and sensation –Sensory changes involve peripheral nerves, lungs, Chest or respiratory–Other changes Gastrointestinal–Other changes;

Mouse transperitoneallyLD50: 290mg/kg, no details except lethal dose;

Mouse transvenousLD50: 25mg/kg, no details except lethal dose;

Frog Parenteral LDLo: 2500mg/kg, except for lethal doses No detailed explanation.

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:62.94

2、 Molar volume（m³/mol)：173.3

3、 Isotonic specific volume (90.2K): 467.5

4、 Surface tension（dyne/cm)：52.8

5、 Polarizability(10^-24cm³）：24.95

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: 2

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 9

6. Topological molecule polar surface area 39.3

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 208

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, will not decompose, and avoid contact with oxides

Storage method

Seal and store in a ventilated, dry environment

Synthesis method

None

Purpose

None

Resource:allhdi.com

Bis(p-aminophenyl)disulfide

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	07FE
Molecular formula	C12H12N2S2
Molecular weight	248.37
label	Bis(p-amino)phenyl disulfide, Dithiobis(p-amino)benzene, p-aminobenzene dithio, Dithio-4,4′-diaminodiphenyl, 4,4′-diaminodiphenyl disulfide, 4,4′-diaminodiphenyl disulfide, 4,4′-Diaminodiphenyl Disulfide, 4-Aminophenyl Disulfide, 4,4′-Dithiodianiline, (H2NC6H4S-)2, Vulcanizing agent

Numbering system

CAS number:722-27-0

MDL number:MFCD00007882

EINECS number:211-961-2

RTECS number:BX9580000

BRN number:None

PubChem number:24862976

Physical property data

1. Character:Light cream needle-shaped crystal

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

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

4. Melting point (ºC): 75 -76

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

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

7. Refractive Index: Undetermined

8. Flashpoint (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: Undetermined

Toxicological data

None yet

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

1. Molar refractive index:74.72

2. Molar volume（m³/mol)：185.1

3. Isotonic specific volume（90.2K）：538.1

4. Surface tension（dyne/cm）：71.3

5. Dielectric constant:

6. Dipole moment(10^-24cm³）：

7. Polarizability:29.62

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: 4

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 103

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 175

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, avoiding oxidation Acid Acid anhydride Acid Chloride Contact

Storage method

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

Synthesis method

None yet

Purpose

Vulcanizing agent for polyurethane rubber

Resource:allhdi.com

p-quinone 4-chloroimide

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	070X
Molecular formula	C6H4ClNO
Molecular weight	141.56
label	Mono(chloronitrogen)quinone, N-chloro-p-benzoquinone imide, N-Chloro-p-quinoneimide, p-Quinonechloroimide, 4-chloroimino-2,5-cyclohexadiene-1-one

Numbering system

CAS number:637-61-6

MDL number:MFCD00058961

EINECS number:None

RTECS number:GU5434000

BRN number:None

PubChem ID:None

Physical property data

1. Character:.

2. Density (g/mL,25/4℃):

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

4. Melting point (ºC):

5. Boiling point (ºC,Normal pressure):

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

7. Refractive index:

8. Flash point (ºC):

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC):

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:.

Toxicological data

1, acute toxicity: Mouse (oral) LD50: 100 mg/kg;
Mice (peritoneal)LD50： 1mg/kg
Rat (orally) LD50: 100 mg/kg
Rat (peritoneal) LD50： 10mg/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

None yet

Molecular structure data

1. Molar refractive index: 36.15

2. Molar volume (m³/mol）：111.6

3. isotonic specific volume (90.2K):285.4

4. Surface Tension (dyne/cm):42.7

5. Polarizability（10^-24cm³):14.33

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 29.4

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 197

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

5H-Otafluorochloropentanol

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	04KQ
Molecular formula	C5HClF8O
Molecular weight	264.50
label	5H-octafluoropentanoyl chloride, 2,2,3,3,4,4,5,5-Octafluoropentanoyl Chloride, aliphatic compounds

Numbering system

CAS number:376-71-6

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℃): 1.67
Relative vapor density (g/mL, air=1)：Not available

Melting point (ºC): Not available

Boiling point (ºC, normal pressure): 86

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: 31.25

2. Molar volume (m³/mol）：163.6

3. isotonic specific volume (90.2K):333.3

4. Surface Tension (dyne/cm):17.1

5. Polarization Rate（10 ^-24cm³):12.39

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 9

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 262

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

Ethyl dibromoacetate

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	06HX
Molecular formula	C4H6Br2O2
Molecular weight	245.90
label	None yet

Numbering system

CAS number:617-33-4

MDL number:MFCD00041718

EINECS number:210-510-7

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Properties: colorless or light yellow liquid

2. Boiling point (℃, 1.0 mmHg): 194

3. Boiling point (℃, 12 mmHg): 77

4. Density: d 1.9025 g/cm³

5. Solubility: Insoluble in water, slightly soluble in hexane, ether, methylene chloride, acetone, ethyl acetate, ethanol.

6. Relative density (20℃, 4℃): 1.8991

7. Refractive index at room temperature (n²⁰): 1.4633

Toxicological data

None yet

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: 37.77

2. Molar volume (cm³/mol): 124.7

3. Isotonic specific volume (90.2K ): 317.6

4. Surface tension (dyne/cm): 42.0

5. Polarizability (10^-24cm³): 14.97

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 82.1

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

It has tear-inducing effect. Avoid inhalation and operate in a fume hood.

Storage method

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

Synthesis method

It is derived from the interaction between ethyl acetate and bromine in the presence of red phosphorus.

Purpose

Under the action of potassium tert-butoxide or highly hindered phenoxide, ethyl dibromoacetate and organoborane undergo an alkylation reaction. α-bromo ester or α,α-dialkyl substituted ester (formula 1)^[1]. The use of phenoxy groups (pK 11.7) can reduce self-condensation reactions of starting materials or products. This is an alternative to traditional malonate synthesis methods.

Under low temperature conditions, under the action of zinc/silver-graphite, the Reformatsky reaction of ethyl dibromoacetate occurs to generate α -Bromo-β-hydroxyester (formula 2)^[2], then treat α-bromo- with the appropriate group β-Hydroxyesters can give a variety of products. Zinc/silver-carbon reagents can also be used on aldose ^[3]. Adding diethyl to the Organozinc Reagent in the Reformatsky Reaction Aluminum chloride can improve the reaction to obtainα,β-unsaturated ester, which is an alternative to the Wadsworth-Emmons reaction. Samarium chloride or chromium chloride It can also be used for this reaction (Equation 3)^[4].

Underthecatalysisoftriethylborane,theadditionreactionofethyldibromoacetatetoketeneacetalyields1,4-diester(formula4)^[5].

Controlling the reaction conditions, benzenethiol can react with ethyl dibromoacetate to generate the corresponding thioacetal (formula 5)^[6]. Further alkylation can give pyruvic acid derivatives Object.

In copper or zinc powder Under the action of ethyl dibromoacetate, monoolefins can undergo ethoxycarbonylcyclopropanation reaction with ethyl dibromoacetate (Formula 6)^[7].

Resource:allhdi.com

4-methylheptane

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number 0606

Molecular formula C8H18

Molecular weight 114.23

label
(CH3CH2CH2)2CHCH3

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Computing chemical data

More

Properties and Stability

Storage method

Synthesis method

Purpose

Numbering system

CAS number:589-53-7

MDL number:MFCD00009409

EINECS number:209-650-1

RTECS number:None

BRN number:1696874

PubChem number:24885098

Physical property data

1. Physical property data

1. Melting point (ºC): -121

2. Boiling point (ºC, normal pressure): 117-118 °C0.1 mm Hg( lit.)

3. Density: 0.705g/mL at 25 °C(lit.

4. Refractive index: n20/D 1.398( lit.)

5. Flash point (ºC): 44°F

6. Critical temperature (K): 288.55

7. Critical pressure (MPa ): 2.54

8. Critical density (g·cm^-3): 0.241

9. Critical volume (cm³·mol^-1): 476

10. Critical compression factor: 0.259

11. Eccentricity factor: 0.371

13 . Solubility parameter (J·cm^-3)^0.5: 15.376

14. van der Waals area (cm²·mol^-1): 1.233×10¹⁰

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

16. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -5508.61

17. Gas phase standard claimed heat (enthalpy) (kJ·mol^-1): -211.92

18. Gas phase standard entropy (J·mol^-1·K^-1): 457.52

19. Gas phase standard free energy of formation (kJ·mol^-1): 16.0

20. Gas phase standard hot melt (J·mol^-1·K^-1): 187.02

21. Liquid phase standard combustion Heat (enthalpy) (kJ·mol^-1): -5468.91

22. The liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -251.63

23. Liquid phase standard hot melt (J·mol^-1·K^-1): 251.08

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: 39.07

2. Molar volume (cm³/mol): 160.9

3. Isotonic volume (90.2K): 347.8

4. Surface tension (dyne/cm): 21.8

5. Dielectric constant (F/m ): 1.94

6. Polarizability (10^-24cm³): 15.48

Computational ChemistryData

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: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 33.3

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:

Incompatible materials: oxidizing agents.

Storage method

Storage:

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

Synthesis method

2. Production method: None.

Purpose

3. Purpose: None.

Resource:allhdi.com

5-nitroisoquinoline

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number 069K

Molecular formula C9H6N2O2

Molecular weight 174.16

label
None yet

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Computing chemical data

More

Properties and Stability

Storage method

Synthesis method

Purpose

Numbering system

CAS number:607-32-9

MDL number:MFCD00006905

EINECS number:210-133-8

RTECS number:None

BRN number:134858

PubChem number:24847952

Physical property data

1. Physical property data
1. Melting point: 106-110℃

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:48.73

2, Molar volume (m³/mol):128.6

3, Isotonic specific volume (90.2K ):360.7

4, Surface tension (dyne/ cm):61.8

5、 Polarizability (10^-24cm³): 19.31

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.9

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 58.7

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 202

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

amidinotaurine

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number 05LX

Molecular formula C3H9N3O3S

Molecular weight 167.19

label
N-Amidinotaurine,

Guanidinoethyl sulfonate

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Computing chemical data

More

Properties and Stability

Storage method

Synthesis method

Purpose

Numbering system

CAS number:543-18-0

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

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):263-265

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. Saturation 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/Water) logarithm of the partition coefficient: not OK

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: 33.85

2. Molar volume (m³/mol):96.5

3. isotonic specific volume (90.2K):291.0

4. Surface Tension (dyne/cm):82.5

5. Polarizability（10^-24cm³):13.42

Compute chemical data

1. Hydrophobic parameters Calculate reference value (XlogP）：-2.4

2. Number of hydrogen bond donors: 3

3. Hydrogen Bonding Number of receptors: 6

4. Rotatable Number of chemical bonds: 3

5. Interchange Number of isomers: 2

6. Topological molecules Polar surface area (TPSA）：119

7. Heavy atoms Quantity: 10

8. Surface charge ：0

9. Complexity ：210

10. Isotope atomic number:0

11. Determine the number of atomic stereocenters:0

12. Uncertain number of atomic stereocenters:0

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

14. Uncertain number of 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

Resource:allhdi.com

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Molecular formula	C8H18
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label	(CH3CH2CH2)2CHCH3

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