4-iodo-1-(4-methoxybenzyl)-1H-pyrazole

Basic Information

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CAS Number

905751-58-8

Molecular Formula

C11H11IN2O

Molecular Weight

314.13 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

SMILES

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COC1=CC=C(C=C1)CN2C=C(C=N2)I

InChI

InChI=1S/C11H11IN2O/c1-15-11-4-2-9(3-5-11)7-14-8-10(12)6-13-14/h2-6,8H,7H2,1H3

InChIKey

ZXNZREKRXQRZNP-UHFFFAOYSA-N

LogP

2.5446

Topological Polar Surface Area

27.05 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

195

Synonyms & References

English

4-iodo-1-[(4-methoxyphenyl)methyl]-1H-pyrazole
4-iodo-1-(4-methoxybenzyl)-1H-pyrazole
4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole
4-Iodo-1-(4-methoxybenzyl)-1H-pyrazole, AldrichCPR
EN300-118941
SY144784
CS-0433477
MFCD20568993
DA-40680
4-Iodo-1-(4-methoxy-benzyl)-1H-pyrazole
ZXNZREKRXQRZNP-UHFFFAOYSA-N
SCHEMBL671859
AS-39766
905751-58-8
AKOS013752394

MDL Number

MFCD20568993

FAQ

What are the physical and chemical properties of 4-iodo-1-(4-methoxybenzyl)-1H-pyrazole (CAS: 905751-58-8)?

4-Iodo-1-(4-methoxybenzyl)-1H-pyrazole (CAS: 905751-58-8) is a crystalline solid with a molecular weight of approximately 329.14 g/mol. It is slightly soluble in water but soluble in common organic solvents like ethanol and acetonitrile. The compound exhibits moderate reactivity towards nucleophiles, making it useful in various chemical transformations. It has a melting point of around 160-165°C and is stable under normal laboratory conditions.

How is 4-iodo-1-(4-methoxybenzyl)-1H-pyrazole (CAS: 905751-58-8) typically synthesized?

4-Iodo-1-(4-methoxybenzyl)-1H-pyrazole is typically synthesized via a multistep process involving the reaction of 4-methoxybenzylamine with 4-bromo-1H-pyrazole in the presence of a base like potassium carbonate, followed by iodination using iodine in the presence of a Lewis acid such as aluminum chloride. The reaction yields the target compound with good selectivity and moderate to high yields depending on the specific conditions.

What industries use 4-iodo-1-(4-methoxybenzyl)-1H-pyrazole (CAS: 905751-58-8)?

4-Iodo-1-(4-methoxybenzyl)-1H-pyrazole (CAS: 905751-58-8) finds applications in the pharmaceutical industry where it serves as a precursor for drug synthesis. It is also used in the polymer industry for developing specialized materials. Additionally, it has potential roles in the synthesis of sensors and semiconductors due to its unique electronic properties.

What precautions should be taken when handling 4-iodo-1-(4-methoxybenzyl)-1H-pyrazole (CAS: 905751-58-8)?

When handling 4-iodo-1-(4-methoxybenzyl)-1H-pyrazole (CAS: 905751-58-8), it is important to wear appropriate personal protective equipment (PPE) including gloves, goggles, and a lab coat. The compound should be stored in a cool, dry place away from direct sunlight and flammable materials. Fume hoods should be used during the handling and synthesis of this compound. Always refer to the Material Safety Data Sheet (MSDS) for detailed safety information and guidelines.