3-(Chloromethyl)-1H-pyrazole hydrochloride (1:1)

Basic Information

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CAS Number

69658-97-5

Molecular Formula

C4H6Cl2N2

Molecular Weight

153.01 g/mol

Chemical Classification

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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C1=C(NN=C1)CCl.Cl

InChI

InChI=1S/C4H5ClN2.ClH/c5-3-4-1-2-6-7-4;/h1-2H,3H2,(H,6,7);1H

InChIKey

IPKKDQOUBFUVGT-UHFFFAOYSA-N

LogP

1.5702999999999996

Topological Polar Surface Area

28.68 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

57.7

Synonyms & References

English

31036-71-2
4-FLUOROPHENETHYLAMINEHYDROCHLORIDE
3-(Chloromethyl)pyrazole, HCl
5-(chloromethyl)-1H-pyrazole;hydrochloride
1-pyrazolylmethylchloride-hydrochloride
AMY9070
3-chloromethylpyrazole hydrochloride
A866789
SY012821
MFCD08234808
5-(chloromethyl)-1H-pyrazole hydrochloride
CS-0437008
SCHEMBL7224735
FT-0704083
AS-31276
69658-97-5
IPKKDQOUBFUVGT-UHFFFAOYSA-N
SCHEMBL20526534
3-(Chloromethyl)-1H-pyrazole HCl
3-(Chloromethyl)-1H-pyrazole hydrochloride
3-(Chloromethyl)pyrazole HCl
_x000D_3-(Chloromethyl)pyrazole Hydrochloride
3-(Chloromethyl)pyrazole xHydrochloride
1H-Pyrazole, 3-(chloromethyl)-, monohydrochloride
AKOS016005885
EN300-204517
3-(Chloromethyl)pyrazole Hydrochloride
3-(CHLOROMETHYL)-1H-PYRAZOLE
3-(chloromethyl)-1H-pyrazole HCl
3-(Chloromethyl)pyrazoleHydrochloride
AS

MDL Number

MFCD08234808

Customs Code

2933199090

FAQ

What are the physical and chemical properties of 3-(Chloromethyl)-1H-pyrazole hydrochloride (CAS: 69658-97-5)?

3-(Chloromethyl)-1H-pyrazole hydrochloride (CAS: 69658-97-5) is a crystalline solid with a molecular weight of approximately 192.58 g/mol. It has a pKa of about 1.2 and is highly soluble in water. This compound exhibits moderate reactivity with nucleophiles and is often used in organic synthesis. It is stable under normal storage conditions but should be handled with care to avoid hydrolysis.

How is 3-(Chloromethyl)-1H-pyrazole hydrochloride (CAS: 69658-97-5) typically synthesized?

3-(Chloromethyl)-1H-pyrazole hydrochloride is typically synthesized by the reaction of 3-chloromethylpyrazole with hydrochloric acid. This process involves heating 3-chloromethylpyrazole with concentrated hydrochloric acid to produce the hydrochloride salt. The reaction is exothermic and requires proper cooling to maintain optimal conditions. The yield is generally high, and the product is purified by recrystallization from water.

What industries use 3-(Chloromethyl)-1H-pyrazole hydrochloride (CAS: 69658-97-5)?

3-(Chloromethyl)-1H-pyrazole hydrochloride (CAS: 69658-97-5) finds applications in pharmaceuticals, where it is used as a precursor for medicinal chemistry and drug discovery. It is also utilized in the synthesis of polymers and sensors. In the semiconductor industry, it serves as a precursor for organic materials in organic light-emitting diodes (OLEDs).

What precautions should be taken when handling 3-(Chloromethyl)-1H-pyrazole hydrochloride (CAS: 69658-97-5)?

When handling 3-(Chloromethyl)-1H-pyrazole hydrochloride (CAS: 69658-97-5), it is important to wear appropriate personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat. This compound should be handled in a well-ventilated area or a fume hood to prevent exposure to vapors. Spills should be carefully cleaned up using appropriate absorbents and disposed of according to local regulations. Always consult the Material Safety Data Sheet (MSDS) for detailed handling and disposal information.