May 2024 – Page 37 – Pu catalyst

4-hydroxy-2-mercapto-6-propylpyrimidine

Structural formula

Physical competition number	014Z
Molecular formula	C7H10N2OS
Molecular weight	170.23
label	propylthiouracil, 6-propyl-2-thio-2,3-dihydro-4(1H)-pyrimidinone, propylthiouracil, 6-propyl-2-thiouracil, 4-Hydroxy-2-mercapto-6-propylpyrimidine

Numbering system

CAS number:51-52-5

MDL number:MFCD00006041

EINECS number:200-103-2

RTECS number:YR1400000

BRN number:130039

PubChem number:24898446

Physical property data

1. Properties: White crystalline powder. Bitter taste.

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

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

4. Melting point (ºC): 218-221

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): [ α]₅₄₆²¹+2.97° (0.74g dissolved in 6g 0.5mol/L sodium hydroxide + 14g ethanol)

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

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

12. Saturated vapor pressure (kPa, 60ºC): Not determined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined Determined

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: Very slightly soluble in water, slightly soluble in ethanol, ether, and chloroform. Easily soluble in ammonia test solution and sodium hydroxide solution.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 46.67

2. Molar volume (cm³/mol): 136.2

3. Isotonic specific volume (90.2K ): 375.4

4. Surface tension (dyne/cm): 57.6

5. Polarizability (10-24cm3): 18.50

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.8

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 17

6. Topological molecule polar surface area 73.2

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 223

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Uncertain chemical bond stereocenters Number of centers: 0

15. Number of covalent bond units: 1

Properties and stability

Use with caution by pregnant and lactating women. It should not be used in patients with nodular goiter combined with hyperthyroidism or thyroid cancer. Care must be taken when using sulfonamides, para-aminosalicylic acid, phenylbutazone, vitamin B₁₂, tolasulin, sulfonylureas, barbiturates, etc. in combination. Avoid taking iodine before taking it.

Storage method

This product should be sealed and stored in a cool, dry place.

Synthesis method

It is obtained by the condensation of β-oxohexanoic acid ester and thiourea. It is also obtained by the condensation of butyryl ethyl acetate and thiourea.

Purpose

Antithyroid drugs. Used to combat hyperthyroidism, toxic goiter, or in preparation for thyroid surgery. Biochemical research.

Diethyldithiocarbamic acid-2-benzothiazole ester

Structural formula

Physical competition number	028X
Molecular formula	C12H14N2S3
Molecular weight	282.45
label	Diethyldithiocarbamic Acid 2-Benzothiazolyl Ester, N,N-Diethylthiocarbamoyl-2-benzothiazolyl Sulfide

Numbering system

CAS number:95-30-7

MDL number:MFCD00059887

EINECS number:202-408-6

RTECS number:EZ4950000

BRN number:None

PubChem ID:None

Physical property data

None

Toxicological data

1. Acute toxicity: rat oral LD50: 6mg/kg; rabbit oral LD50: 2700mg/kg;

Ecological data

None

Molecular structure data

1. Molar refractive index: 82.40

2. Molar volume (cm³/mol): 214.8

3. Isotonic specific volume (90.2K ): 614.6

4. Surface tension (dyne/cm): 66.9

5. Polarizability (10-24cm3): 32.66

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: 4

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 102

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 269

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

D-Thyroxine

Structural formula

Physical competition number	014Y
Molecular formula	C15H11I4NO4
Molecular weight	776.87
label	O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-D-tyrosine, dextrothyroxine, 3,3′,5,5′-Tetraiodo-D-thyronine, 3-[4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-D-alanine

Numbering system

CAS number:51-49-0

MDL number:MFCD00063056

EINECS number:200-102-7

RTECS number:None

BRN number:2954910

PubChem ID:None

Physical property data

1. Properties: crystalline.

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

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

4. Melting point (ºC): Not determined

5. Boiling point (ºC, normal pressure): Not determined

6. Boiling point (ºC, 5.2kPa): Not determined Determined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): [α ]₅₄₆²¹+2.97° (0.74g dissolved in 6g 0.5mol/L sodium hydroxide + 14g ethanol)

10. Autoignition point or ignition Combustion 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. Logarithmic 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

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 125.44

2. Molar volume (cm³/mol): 294.7

3. Isotonic specific volume (90.2K ): 880.4

4. Surface tension (dyne/cm): 79.6

5. Polarizability (10-24cm3): 49.73

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.4

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: 2

6. Topological molecule polar surface area 92.8

7. Number of heavy atoms: 24

8. Surface charge: 0

9. Complexity: 420

10.�Number of �� isotope atoms: 0

11. Determined number of atomic stereocenters: 1

12. Uncertain number of atomic 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

Sensitive to light. Decomposes at 237°C. The physiological activity of D-thyroxine is very low.

Storage method

Should be sealed with argon and stored in a cool, dry place away from light

Synthesis method

Can be extracted from animal thyroid glands. It can be prepared from 3,5-diiodo-L-tyrosine.

Purpose

Biochemical research.

L-thyroxine

Structural formula

Physical competition number	014X
Molecular formula	C15H11I4NO4
Molecular weight	776.87
label	2-Thyroxine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine, D-alpha-tocopherol, levothyroxine, 3,5,3′,5′-Tetraiodothyronine, 3,3′,5,5′-Tetraiodo-L-thyronine

Numbering system

CAS number:51-48-9

MDL number:MFCD00002595

EINECS number:200-101-1

RTECS number:YP2833500

BRN number:2228515

PubChem ID:None

Physical property data

1. Properties: white crystal.

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

3. Relative vapor density (g/mL, air=1): Dissolved in alkali solution, Insoluble in water, ethanol and ether

4. Melting point (ºC): 235

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

6. Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation (º): -4.45 (546nm) (EtOH/NaOH)

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

11. Vapor pressure ( kPa, 25ºC): Undetermined

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

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

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

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

19. Solubility:. Undetermined

Toxicological data

1. Acute toxicity: Oral TDLo for men: 63ug/kg; Oral TDLo for women: 400ug/kg/2D-I2. Other multi-dose toxicity: Rat subcutaneous TDLo: 2mg/kg/10D-I3. Reproductive toxicity: Female Rat oral TDLo: 26250ug/kg, conception takes 1-21 days; female rat oral TDLo: 1400ug/kg, conception takes 16-22 days; Female rat oral TDLo: 410ug/kg, conception takes 1-20 days; female Rat subcutaneous TDLo: 410ug/kg, conception occurs after 7-15 days;

Ecological data

None

Molecular structure data

1. Molar refractive index: 125.44

2. Molar volume (cm³/mol): 294.7

3. Isotonic specific volume (90.2K ��: 880.4

4. Surface tension (dyne/cm): 79.6

5. Polarizability (10-24cm3): 49.73

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.4

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: 2

6. Topological molecule polar surface area 92.8

7. Number of heavy atoms: 24

8. Surface charge: 0

9. Complexity: 420

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 1

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

Avoid light, open flame, high temperature,

Storage method

Should be sealed with argon and stored in a cool, dry place away from light

Synthesis method

Can be extracted from animal thyroid glands. It can be prepared from 3,5-diiodo-L-tyrosine.

The formation of thyroxine goes through six processes: synthesis, storage, iodination, reabsorption, decomposition and release: 1. Follicular epithelial cells absorb amino acids from the blood and synthesize thyroid spheres in the rough endoplasmic reticulum. The precursor of the protein is then added with sugar in the Golgi complex and concentrated to form secretory granules, which are then discharged into the follicular cavity for storage by exocytosis. 2. Follicular epithelial cells can absorb I- from the blood, and I- is activated through the action of peroxidase. 3. The activated I- enters the follicular cavity and combines with thyroglobulin to form iodinated thyroglobulin. 4. Under the action of thyroid-stimulating hormone secreted by the adenohypophysis, follicular epithelial cells endocytose iodinated thyroglobulin in the follicular cavity and become glial vesicles. 5. Glial vesicles fuse with lysosomes, and iodinated thyroglobulin is decomposed by hydrolase to form a large amount of tetraiodothyronine (T4) and a small amount of triiodothyronine (T3), which is thyroxine. 6. T3 and T4 are released into the blood at the base of cells.

Purpose

Biochemical research; thyroxine drugs

2,5-Dimethylbenzothiazole

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

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

Chlorzoxazone

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

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

2-amino-6-chlorobenzothiazole

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

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.

5-Aminobenzimidazolones

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

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.

2-methylbenzoxazole

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: 250μg/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.

2-methylindole

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, α-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.