Benzyl 4-iodo-1H-pyrazole-1-carboxylate

Basic Information

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CAS Number

952338-83-9

Molecular Formula

C11H9IN2O2

Molecular Weight

328.11 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

SMILES

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C1=CC=C(C=C1)COC(=O)N2C=C(C=N2)I

InChI

InChI=1S/C11H9IN2O2/c12-10-6-13-14(7-10)11(15)16-8-9-4-2-1-3-5-9/h1-7H,8H2

InChIKey

RMOBSWZFJWFDMF-UHFFFAOYSA-N

LogP

2.672600000000001

Topological Polar Surface Area

44.120000000000005 Å²

Hydrogen Bond Donor/Acceptor

0 / 4

Complexity

244

Synonyms & References

English

Benzyl 4-iodo-1H-pyrazole-1-carboxylate
Phenylmethyl 4-iodo-1H-pyrazole-1-carboxylate (ACI)
benzyl 4-iodopyrazole-1-carboxylate
DB-129726
AKOS024464533
4-iodopyrazole-1-carboxylic acid benzyl ester
BENZYL 4-IODO-1H-PYRAZOLE-1-CARBOXYLATE
CS-D0349
952338-83-9
BENZYL4-IODO-1H-PYRAZOLE-1-CARBOXYLATE
SCHEMBL3916011
RMOBSWZFJWFDMF-UHFFFAOYSA-N

MDL Number

MFCD28053702

FAQ

What are the physical and chemical properties of Benzyl 4-iodo-1H-pyrazole-1-carboxylate (CAS: 952338-83-9)?

Benzyl 4-iodo-1H-pyrazole-1-carboxylate (CAS: 952338-83-9) is a crystalline solid with a molecular weight of approximately 315.03 g/mol. It is poorly soluble in water but soluble in organic solvents. The compound is reactive towards nucleophiles due to the presence of the iodine and carboxylate groups. It has a pKa around 4.5, indicating basicity.

How is Benzyl 4-iodo-1H-pyrazole-1-carboxylate (CAS: 952338-83-9) typically synthesized?

Benzyl 4-iodo-1H-pyrazole-1-carboxylate is typically synthesized by reacting 4-iodopyrazole-1-carboxylic acid with benzyl alcohol in the presence of a coupling agent such as dicyclohexylcarbodiimide (DCC) and 4-(dimethylamino)pyridine (DMAP). The reaction is carried out in an organic solvent like dichloromethane. Yields are often around 70-80%.

What industries use Benzyl 4-iodo-1H-pyrazole-1-carboxylate (CAS: 952338-83-9)?

Benzyl 4-iodo-1H-pyrazole-1-carboxylate (CAS: 952338-83-9) is used in the pharmaceutical industry for the synthesis of various drug candidates. It also finds applications in the polymer industry for the synthesis of functionalized polymers and in the sensor industry for the development of chemical sensors.

What precautions should be taken when handling Benzyl 4-iodo-1H-pyrazole-1-carboxylate (CAS: 952338-83-9)?

When handling Benzyl 4-iodo-1H-pyrazole-1-carboxylate (CAS: 952338-83-9), wear appropriate personal protective equipment (PPE) including gloves, goggles, and a lab coat. Store it in a fume hood to avoid inhalation of vapors. Dispose of any spills according to local regulations and ensure proper labeling. Always refer to the Material Safety Data Sheet (MSDS) for detailed safety information.