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2,5-Dimethylbenzothiazole

5月 6th, 2024 News

2,5-dimethylbenzothiazole structural formula

Structural formula

Physical competition number 028W
Molecular formula C9H9NS
Molecular weight 163.24
label

2,5-dimethylbenzothiazole,

2,5-dimethyl-Benzothiazole

Numbering system

CAS number:95-26-1

MDL number:MFCD00005796

EINECS number:202-404-4

RTECS number:DL3675000

BRN number:116455

PubChem number:24846833

Physical property data

1. Properties: white or brown crystals.

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

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

4. Melting point (ºC): 36-40

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

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): >110

9. Specific rotation (º): Undetermined

p>

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

1. Skin/eye irritation

Standard Draize test: rabbit, skin contact: 20mg/24H, severity of reaction: moderate.

Standard Draize test: Rabbit, eye contact: 20mg/24H, severity of reaction: moderate.

2. Acute toxicity: Rat oral LD50: 957mg/kg;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 50.22

2. Molar volume (cm3/mol): 138.8

3. Isotonic specific volume (90.2K ): 363.7

4. Surface tension (dyne/cm): 47.1

5. Polarizability (10-24cm3): 19.90

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.1

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 41.1

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 149

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain atomic stereocenterNumber of stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Stored sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep sealed. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

None

Purpose

None

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Chlorzoxazone

5月 6th, 2024 News

Chlorzoxazone Structural Formula

Structural formula

Physical competition number 028V
Molecular formula C7H4ClNO2
Molecular weight 169.57
label

5-Chloro-2-benzoxazolone,

Chlorzoxazone,

5-Chloro-2-benzoxazolone,

5-Chloro-2-benzoxazolone,

5-Chloro-2-hydroxybenzoxazole

Numbering system

CAS number:95-25-0

MDL number:MFCD00005717

EINECS number:202-403-9

RTECS number:DM5250000

BRN number:None

PubChem number:24277702

Physical property data

1. Properties: Crystal.

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

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

4. Melting point (ºC): 191?191.5

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

p>

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 ammonia, soluble in methanol, ethanol, Isopropyl alcohol, slightly soluble in water.

Toxicological data

1. Acute toxicity: rat oral LD50: 763mg/kg; rat intraperitoneal LD50: 150mg/kg; mouse oral LD50: 900mg/kg; mouse intraperitoneal LD50: 4400mg/kg; mouse Intraperitoneal LD50: 50mg/kg; Subcutaneous LD50 in mice: 170mg/kg; Oral LD50 in hamsters: 662mg/kg; Intraperitoneal LD50 in hamsters: 166mg/kg; Mammalian intraperitoneal LD50: 550mg/kg;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 39.18

2. Molar volume (cm3/mol): 114.0

3. Isotonic specific volume (90.2K ): 303.2

4. Surface tension (dyne/cm): 50.0

5. Polarizability (10-24cm3): 15.53

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: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 38.3

7 .Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 185

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

Avoid contact with oxides.

Storage method

Store sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep sealed. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

It is prepared from 2-amino-5-chlorobenzoxazole.

Purpose

None

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2-amino-6-chlorobenzothiazole

5月 6th, 2024 News

2-amino-6-chlorobenzothiazole structural formula

Structural formula

Physical competition number 028U
Molecular formula C7H5ClN2S
Molecular weight 184.65
label

6-chloro-2-benzothiazolamin,

2-amino-6-chloro-benzothiazole,

6-Chloro-1,3-benzothiazol-2-amine

Numbering system

CAS number:95-24-9

MDL number:MFCD00053557

EINECS number:202-402-3

RTECS number:DL1575000

BRN number:None

PubChem number:24848253

Physical property data

1. Properties: white powder.

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

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

4. Melting point (ºC): 199-201

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

p>

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

1. Acute toxicity: Oral LD50 in mice: 398mg/kg; Intravenous LD50 in mice: 76mg/kg;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 49.70

2. Molar volume (cm3/mol): 120.4

3. Isotonic specific volume (90.2K ): 350.1

4. Surface tension (dyne/cm): 71.3

5. Polarizability (10-24cm3): 19.70

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: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 67.2

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. TotalNumber of key units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Store sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep sealed. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

None

Purpose

For the synthesis of disperse dyes.

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