Structural formula

Business number	0287
Molecular formula	C11H13ClO3
Molecular weight	228
label	2-Methyl-4-chlorobutyric acid, 2-Methyl-4-chlorophenoxybutyric acid, Bexone, Thitrol, Trifolex, herbicide

• 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:94-81-5

MDL number:MFCD00002820

EINECS number:202-365-3

RTECS number:ES8575000

BRN number:2215202

PubChem number:24862225

Physical property data

1. Properties: Crystalline solid.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (oC): 99～100

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: Insoluble in water, phenol, soluble in ethanol.

Toxicological data

1. Acute toxicity: Rat oral LD50: 680mg/kg; Mouse oral LD50: 800mg/kg;

2. Mutagenicity

Yeast gene conversion And mitotic recombination: 13500μmol/L;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 58.11

2. Molar volume (cm³/mol): 185.8

3. Isotonic specific volume (90.2K ): 478.6

4. Surface tension (dyne/cm): 44.0

5. Polarizability (10-24cm3): 23.03

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: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 46.5

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

Avoid contact with oxides.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. 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

This product is produced by the reaction of 2-methyl-4-chlorophenol and γ-butyrolactone.

Purpose

Used as agricultural herbicide.

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