3-Iodo-4-isopropylbenzoic acid

Basic Information

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CAS Number

99059-64-0

Molecular Formula

C10H11IO2

Molecular Weight

290.1 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Fine Chemicals Dyes and Pigments Organic Dyes

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

SMILES

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CC(C)C1=C(C=C(C=C1)C(=O)O)I

InChI

InChI=1S/C10H11IO2/c1-6(2)8-4-3-7(10(12)13)5-9(8)11/h3-6H,1-2H3,(H,12,13)

InChIKey

YKYRHJJXCOILPA-UHFFFAOYSA-N

LogP

3.112800000000002

Topological Polar Surface Area

37.3 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

191

Synonyms & References

English

YKYRHJJXCOILPA-UHFFFAOYSA-N
3-iodo-4-isopropylbenzoic acid
AKOS015841721
BS-18024
A845950
3-iodo-4-propan-2-ylbenzoic acid
MFCD11110761
I11597
3-Iodo-4-isopropylbenzoicacid
CS-0154306
99059-64-0
FT-0653284
SCHEMBL2158791
DTXSID50660774
3-iodo-4-isopropyl-benzoic acid
3-Iodo-4-(propan-2-yl)benzoic acid
3-Iodo-4-isopropylbenzoic acid

MDL Number

MFCD11110761

FAQ

What are the physical and chemical properties of 3-Iodo-4-isopropylbenzoic acid (CAS: 99059-64-0)?

3-Iodo-4-isopropylbenzoic acid is a crystalline solid with a molecular weight of approximately 319.04 g/mol. It is slightly soluble in water and has good solubility in organic solvents like ethanol and acetone. The compound is reactive, particularly towards nucleophilic substitution reactions at the iodine atom and carboxylic acid group. It exhibits good stability under normal conditions but should be stored in a dry place to prevent hydrolysis.

How is 3-Iodo-4-isopropylbenzoic acid (CAS: 99059-64-0) typically synthesized?

3-Iodo-4-isopropylbenzoic acid is commonly synthesized through alkylation of 4-isopropylbenzoic acid with iodomethane, followed by iodination of the resulting product using sodium iodide in the presence of a base like sodium hydroxide. The reaction is typically carried out in a solvent such as dimethylformamide (DMF) at room temperature. The product is isolated by crystallization and recrystallization to obtain high purity.

What industries use 3-Iodo-4-isopropylbenzoic acid (CAS: 99059-64-0)?

3-Iodo-4-isopropylbenzoic acid is utilized in pharmaceuticals for the synthesis of certain drug compounds. It also finds applications in organic synthesis as a reagent, particularly for the introduction of iodo groups. In addition, it can be used in the development of sensors and other materials where specific functional groups are required.

What precautions should be taken when handling 3-Iodo-4-isopropylbenzoic acid (CAS: 99059-64-0)?

When handling 3-Iodo-4-isopropylbenzoic acid, appropriate personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat should be worn. The compound should be handled in a well-ventilated area or a fume hood due to potential fumes. In case of a spill, it should be carefully cleaned up using appropriate absorbent materials and disposed of according to local regulations. Always consult the Material Safety Data Sheet (MSDS) and follow all safety guidelines.