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5-Aminobenzimidazolones

5月 6th, 2024 News

5-aminobenzimidazolones structural formula

Structural formula

Physical competition number 028T
Molecular formula C7H7N3O
Molecular weight 149.15
label

5-amino-1,3-dihydro-2H-benzimidazol-2-one,

5-Aminobenzimidazolones,

5-amino-1,3-dihydro-2H-Benzimidazol-2-one

Numbering system

CAS number:95-23-8

MDL number:MFCD00053555

EINECS number:202-401-8

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character: light yellow or white crystal.

2. Density (g/mL, 20?): Undetermined

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

4. Melting point (ºC): 239-244

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

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, ºC): Undetermined

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

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 40.26

2. Molar volume (cm3/mol): 109.3

3. Isotonic specific volume (90.2K ): 302.0

4. Surface tension (dyne/cm): 58.1

5. Polarizability (10-24cm3): 15.96

Compute chemical data

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

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 3

6. Topological molecule polar surface area 67.2

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 183

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

Benzimidazolone is produced by solid-phase reaction of o-phenylenediamine and urea at 150-250°C to deaminate the hydrogen ring, and then undergoes nitration and reduction to obtain it.

Purpose

Mainly used to prepare yellow to orange organic pigments.

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2-methylbenzoxazole

5月 6th, 2024 News

2-Methylbenzoxazole Structural Formula

Structural formula

Physical competition number 028S
Molecular formula C8H7NO
Molecular weight 133.15
label

2-methylbenzoxazole,

2-methylbenzoxazole,

2-methyl-Benzoxazole

Numbering system

CAS number:95-21-6

MDL number:MFCD00005771

EINECS number:202-399-9

RTECS number:DM4850000

BRN number:112297

PubChem number:24846841

Physical property data

1. Properties: colorless or light yellow liquid.

2. Density (g/mL, 20?): 1.1211

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

4. Melting point (ºC): 8-10

5. Boiling point (ºC, normal pressure): 200-201

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index: 1.5479

8. Flash point (ºC): 75

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated vapor pressure (kPa ,ºC): 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 soluble in ethanol and ether, insoluble in water.

Toxicological data

1. Skin/eye irritation

Standard Draize test: rabbit, skin contact: 2mg/24H, severity of reaction: severe.

Standard Draize test: Rabbit, eye contact: 250?g/24H, severity of reaction: severe.

2. Acute toxicity: Mouse oral LD40: 400mg/kg; Mouse oral LD50: 400mg/kg;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 39.31

2. Molar volume (cm3/mol): 115.8

3. Isotonic specific volume (90.2K ): 296.8

4. Surface tension (dyne/cm): 43.1

5. Polarizability (10-24cm3): 15.58

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: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 126

10.The number of isotope atoms: 0

11. The number of determined atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Number of uncertain stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Sensitive to light. Corrosive. Avoid contact with oxides and light.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep away from sources of fire. The packaging is sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None

Purpose

Organic synthesis, dye synthesis, pharmaceutical industry.

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2-methylindole

5月 6th, 2024 News

2-methylindole structural formula

Structural formula

Physical competition number 028R
Molecular formula C9H9N
Molecular weight 131.17
label

2-methylindole,

Methylindole,

2-Methyl-1H-indole,

2-methyl-1H-Indole,

?-Methylindole

Numbering system

CAS number:95-20-5

MDL number:MFCD00005616

EINECS number:202-398-3

RTECS number:NM0345000

BRN number:109781

PubChem number:24896980

Physical property data

1. Properties: White needle-like or flaky crystalline powder.

2. Density (g/mL, 20?): 1.07

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

4. Melting point (ºC): 61

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

6. Boiling point (ºC, 0.67KPa): 272

7. Refractive index: Undetermined

8. Flash point (ºC): 141

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg,ºC): Undetermined

12. Saturated vapor pressure (kPa,ºC ): 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 soluble in ethanol, ether, soluble in acetone, benzene, chloroform and Sulfuric acid is slightly soluble in hot water and insoluble in cold water.

Toxicological data

1. Acute toxicity: mouse intraperitoneal LD50: >262mg/kg;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 43.35

2. Molar volume (cm3/mol): 106.2

3. Isotonic specific volume (90.2K ): 308.3

4. Surface tension (dyne/cm): 46.4

5. Polarizability (10-24cm3): 17.18

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: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 15.8

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 122

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain stereocenters of atoms: 0

13. The number of determined stereocenters of chemical bonds: 0

14. The number of uncertain stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Can evaporate with water vapor. Its ethanol, ether, benzene and chloroform solutions emit purple to blue-green fluorescence under daylight. Decomposes when heated with concentrated hydrochloric acid. Has a special smell. Avoid contact with oxides and acids.

Storage method

Stored sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep sealed. Keep away from fire sources and store away from oxidants and acidic substances.

Synthesis method

It is prepared from N-acetyl o-toluidine through the following steps. Add N-acetyl o-toluidine to the mixture of anhydrous ether and sodium amide, heat to 240-260°C under the protection of nitrogen flow, and keep it for 10 minutes. The reaction will produce a large amount of gas. When the gas stops escaping, the reaction is completed and cooled. Add ethanol and warm water, and heat to decompose the generated sodium derivative of 2-methylindole and excess sodium amide. After cooling, extract with diethyl ether. The extract is concentrated and then distilled, and the 119-126°C (0.4-0.53kPa) fraction is collected to obtain 2-methylindole with a yield of 80%-83%. This product can be purified by recrystallization from methanol.

Purpose

It is used in organic synthesis and can be used as a fixative in the fragrance industry.

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