Methyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylate: Properties and Performance

Methyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylate is a chemical compound with the molecular formula C9H6F2O4 and the CAS number 773873-95-3. It is also known by several synonyms, such as methyl 2,2-difluoro-1,3-benzodioxole-5-carboxylate, 2,2-difluorobenzodioxole-5-carboxylic acid methyl ester, and EOS-61003. It belongs to the class of heterocyclic compounds with oxygen hetero-atoms only.

Boasting a purity of 98% minimum, this pharmaceutical-grade compound is a versatile solution for industries such as pharmaceuticals, agrochemicals, and research.This compound is used as key intermediate in pharmaceutical synthesis, creation of crop protection products, and scientific research.

In this article, we will describe the detailed product properties and performance of methyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylate, based on the available data.

Physical and Chemical Properties

Methyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylate is a colorless to pale yellow liquid or solid, depending on the temperature and purity. It has a molecular weight of 216.14 g/mol and a density of 1.5±0.1 g/cm3. It has a boiling point of 227.4±40.0 °C at 760 mmHg and a flash point of 88.9±22.2 °C. It has a low vapor pressure of 0.1±0.4 mmHg at 25°C and a low water solubility of 0.31 g/L at 25°C. It has a log P value of 3.43, indicating that it is more soluble in organic solvents than in water.

The structure of methyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylate consists of a benzene ring fused with a 1,3-dioxole ring, with two fluorine atoms and a carboxylate group attached to the benzene ring. The presence of the fluorine atoms increases the stability and reactivity of the compound, as well as its lipophilicity and bioavailability. The carboxylate group can act as a leaving group or a nucleophile in various reactions. The 1,3-dioxole ring can act as a masked glycol or a dienophile in cycloaddition reactions.

Safety and Handling

Methyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylate is classified as a hazardous substance according to the Globally Harmonized System of Classification and Labelling of Chemicals (GHS). It has the following hazard statements and precautionary statements:

•  H315: Causes skin irritation

•  H319: Causes serious eye irritation

•  H335: May cause respiratory irritation

•  P261: Avoid breathing dust/fume/gas/mist/vapors/spray

•  P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing

•  P302+P352: IF ON SKIN: Wash with plenty of soap and water

The first aid measures for methyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylate are as follows:

•  Inhalation: If inhaled, move the patient to fresh air. If breathing is difficult, give oxygen. If not breathing, give artificial respiration. Get medical attention

•  Skin contact: Remove contaminated clothing and rinse skin thoroughly with soap and water. If you feel uncomfortable, seek medical attention

•  Eye contact: Separate eyelids and rinse with running water or normal saline. Seek immediate medical attention

•  Ingestion: Gargle, do not induce vomiting. Seek immediate medical attention

The fire protection measures for methyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylate are as follows:

•  Extinguishing agent: Extinguish fire with water mist, dry powder, foam or carbon dioxide extinguishing agent. Avoid using direct running water to extinguish the fire, which may cause splashing of flammable liquid and spread the fire

•  Special hazards: No data available

•  Fire precautions and protective measures: Fire personnel should wear air breathing apparatus, wear full fire clothing, and fight fire upwind. If possible, move the container from the fire to an open area. Containers in the fire area must be evacuated immediately if they are discolored or emit sound from the safety relief device. Isolate the accident site and prohibit irrelevant personnel from entering. Contain and treat fire water to prevent environmental pollution

Conclusion

Methyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylate is a key intermediate in pharmaceutical synthesis, creation of crop protection products, and scientific research. It has a unique structure with two fluorine atoms and a carboxylate group attached to a benzodioxole ring, which confers stability, reactivity, lipophilicity, and bioavailability to the compound. It has low water solubility and vapor pressure, and moderate boiling point and flash point. It is classified as a hazardous substance and requires proper handling and storage. It has potential applications in various industries, such as pharmaceutical, agrochemicals, research, and others.

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