2-Methyl-2-propanyl 4-(chloromethyl)benzoate

Basic Information

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CAS Number

121579-86-0

Molecular Formula

C12H15ClO2

Molecular Weight

226.7 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Boiling Point

310°C at 760 mmHg

Flash Point

149 ºC

SMILES

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CC(C)(C)OC(=O)c1ccc(CCl)cc1

InChI

InChI=1S/C12H15ClO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8H2,1-3H3

InChIKey

UDAULNDFFKITRZ-UHFFFAOYSA-N

LogP

3.380700000000002

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

212

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H332 Harmful if inhaled
Acute toxicity, inhalation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

tert-Butyl 4-(chloromethyl)benzoate
4-Chloromethyl-benzoic acid tert-butyl ester
4-chloromethylbenzoic acid tert-butyl ester
BENZOIC ACID 4-(CHLOROMETHYL)-,1,1-DIMENTHYLETHYL ESTER
ert-Butyl 4-(chloromethyl)benzoate
4-(Chloromethyl)benzoic acid tert-butyl ester
4-Chloro Methyl Benzoic Acid Tertiary Butyl Ester
Benzoic acid, 4-(chloromethyl)-, 1,1-dimethylethyl ester
KSC493S3D
tert-butyl 4-chloromethylbenzoate
UDAULNDFFKITRZ-UHFFFAOYSA-N
tert-butyl4-(chloromethyl)benzoate
EBD210950
SBB097056
ST2413908
AB0002754
4-Chloromethylbe

MDL Number

MFCD15142807

Customs Code

2916399090

FAQ

What are the physical and chemical properties of 2-Methyl-2-propanyl 4-(chloromethyl)benzoate (CAS: 121579-86-0)?

2-Methyl-2-propanyl 4-(chloromethyl)benzoate is a crystalline compound with a molecular weight of approximately 247.62 g/mol. It has a low solubility in water but is more soluble in organic solvents like dichloromethane and acetone. The compound is relatively stable but can undergo nucleophilic substitution reactions. It has a melting point of around 70-72°C and is generally handled under standard laboratory conditions.

How is 2-Methyl-2-propanyl 4-(chloromethyl)benzoate (CAS: 121579-86-0) typically synthesized?

2-Methyl-2-propanyl 4-(chloromethyl)benzoate is typically synthesized via the reaction of 4-(chloromethyl)benzoic acid with 2-methyl-2-propanol in the presence of a catalyst such as potassium carbonate. The reaction yields a white crystalline product with a high selectivity and good yield. The process is carried out under mild conditions to ensure a high-quality product.

What industries use 2-Methyl-2-propanyl 4-(chloromethyl)benzoate (CAS: 121579-86-0)?

2-Methyl-2-propanyl 4-(chloromethyl)benzoate is primarily used in the pharmaceutical and chemical industries. It serves as a key intermediate in the synthesis of various drugs and is also utilized in the production of certain polymers and plasticizers. Its use in sensors and semiconductors is limited but not unheard of due to its chemical reactivity.

What precautions should be taken when handling 2-Methyl-2-propanyl 4-(chloromethyl)benzoate (CAS: 121579-86-0)?

When handling 2-Methyl-2-propanyl 4-(chloromethyl)benzoate, it is important to use appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. The compound should be handled in a well-ventilated area or a fume hood to minimize inhalation risks. In case of a spill, it should be cleaned up carefully according to the safety data sheet (SDS) recommendations. Storage should be in a cool, dry place away from direct sunlight and heat sources.