Structural formula

Physical competition number	028S
Molecular formula	C8H7NO
Molecular weight	133.15
label	2-methylbenzoxazole, 2-methylbenzoxazole, 2-methyl-Benzoxazole

• 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: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.

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