Methyl 4-iodo-1-methyl-1H-pyrazole-5-carboxylate

Basic Information

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CAS Number

75092-26-1

Molecular Formula

C6H7IN2O2

Molecular Weight

266.04 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

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Boiling Point

293 ºC

Density

1.96

Flash Point

131 ºC

SMILES

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CN1C(=C(C=N1)I)C(=O)OC

InChI

InChI=1S/C6H7IN2O2/c1-9-5(6(10)11-2)4(7)3-8-9/h3H,1-2H3

InChIKey

OTYGSOJERQNQFY-UHFFFAOYSA-N

LogP

0.8113

Topological Polar Surface Area

44.12 Å²

Hydrogen Bond Donor/Acceptor

0 / 4

Complexity

165

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

Synonyms & References

English

1H-Pyrazole-5-carboxylic acid, 4-iodo-1-methyl-, methyl ester
AC-22743
4-Iodo-1-methyl-1H-pyrazole-5-carboxylic acid methyl ester
FT-0715889
Methyl4-iodo-1-methyl-1H-pyrazole-5-carboxylate
AMY32987
DS-18205
HMS1535M06
4-iodo-2-methyl-2H-pyrazole-3-carboxylic acid methyl ester
75092-26-1
EN300-232768
TimTec1_000622
Methyl 4-iodo-1-methyl-1H-pyrazole-5-carboxylate
A852316
AKOS015898037
methyl 4-iodo-2-methylpyrazole-3-carboxylate
OTYGSOJERQNQFY-UHFFFAOYSA-N
MFCD01459851
SY110525
CS-W005734
DTXSID10350088
SCHEMBL16177237
methyl 4-iodo-1-methylpyrazole-5-carboxylate
SBB074054
ST005506
AB0026565
T

MDL Number

MFCD01459851

FAQ

What are the physical and chemical properties of Methyl 4-iodo-1-methyl-1H-pyrazole-5-carboxylate (CAS: 75092-26-1)?

Methyl 4-iodo-1-methyl-1H-pyrazole-5-carboxylate (CAS: 75092-26-1) is a crystalline solid with a molecular weight of approximately 336.03 g/mol. It has a low solubility in water but is more soluble in organic solvents like methanol and dichloromethane. The compound is moderately reactive, particularly towards nucleophilic substitution reactions. It exhibits good thermal stability but can decompose under strongly acidic conditions.

How is Methyl 4-iodo-1-methyl-1H-pyrazole-5-carboxylate (CAS: 75092-26-1) typically synthesized?

Methyl 4-iodo-1-methyl-1H-pyrazole-5-carboxylate (CAS: 75092-26-1) is typically synthesized via the iodination of methyl 1-methyl-1H-pyrazole-5-carboxylate with N-iodosuccinimide (NIS) in the presence of potassium iodide as a catalyst. The reaction yields a high selectivity for the desired product with good to moderate yields depending on the reaction conditions.

What industries use Methyl 4-iodo-1-methyl-1H-pyrazole-5-carboxylate (CAS: 75092-26-1)?

Methyl 4-iodo-1-methyl-1H-pyrazole-5-carboxylate (CAS: 75092-26-1) is primarily used in the pharmaceutical industry for the synthesis of various medicinal compounds. It also has potential applications in polymer chemistry and semiconductor manufacturing, where its unique chemical properties can be exploited.

What precautions should be taken when handling Methyl 4-iodo-1-methyl-1H-pyrazole-5-carboxylate (CAS: 75092-26-1)?

Handling Methyl 4-iodo-1-methyl-1H-pyrazole-5-carboxylate (CAS: 75092-26-1) requires appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. It should be stored in a cool, dry place away from direct sunlight and incompatible materials. Spills should be cleaned up using appropriate absorbent materials, and the area should be well-ventilated. Always consult the Safety Data Sheet (SDS) for detailed safety information.