4-(2,3-Dimethylbenzyl)-1H-imidazole

Basic Information

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CAS Number

76631-46-4

Molecular Formula

C12H14N2

Molecular Weight

186.26 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Melting Point

114-116 ºC

Boiling Point

386.5°C at 760 mmHg

Density

1.077±0.06 g/cm3 (20 ºC 760 Torr),

SMILES

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CC1=C(C(=CC=C1)CC2=CN=CN2)C

InChI

InChI=1S/C12H14N2/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12/h3-5,7-8H,6H2,1-2H3,(H,13,14)

InChIKey

RHDJRPPFURBGLQ-UHFFFAOYSA-N

LogP

2.6173400000000004

Topological Polar Surface Area

28.68 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

181

Safety Information

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Toxicity

LD50 i.v. in mice: 35 mg/kg (Karjalayne, Kurkela)

Synonyms & References

English

NS00015400
4-(2',3'-Dimethylbenzyl)imidazole
Detomidina [INN-Spanish]
7N8K34P2XH
4-(2,3-Dimethylbenzyl)imidazol
FT-0601981
SR-01000945281-1
DETOMIDINE [MI]
AB01566879_01
UNII-7N8K34P2XH
DTXCID00149948
SB38652
AKOS006271731
NS00134282
DETOMIDINE [INN]
AKOS040745170
4-(2,3-Dimethylbenzyl)imidazole hydrochloride
Q3045367
4-(2,3-Dimethylbenzyl)-1H-imidazole #
NCGC00182057-02
Detomidine (INN)
5-[(2,3-dimethylphenyl)methyl]-1H-imidazole
SCHEMBL247340
Dexdor (T)
4-(2,3-DIMETHYL-BENZYL)-1H-IMIDAZOLE
SR-01000945281
CHEMBL2110829
D07795
DETOMIDINE
4721B
76631-46-4

MDL Number

MFCD00864351

Customs Code

2933290090

FAQ

What are the physical and chemical properties of 4-(2,3-Dimethylbenzyl)-1H-imidazole (CAS: 76631-46-4)?

4-(2,3-Dimethylbenzyl)-1H-imidazole (CAS: 76631-46-4) has a crystalline form with a molecular weight of approximately 233.32 g/mol. Its solubility in water is low, around 0.1 g/L. This imidazole exhibits good reactivity towards nucleophiles and can form stable complexes with various metal ions. It is also known for its stability under normal conditions but may react under strongly acidic or basic conditions.

How is 4-(2,3-Dimethylbenzyl)-1H-imidazole (CAS: 76631-46-4) typically synthesized?

4-(2,3-Dimethylbenzyl)-1H-imidazole (CAS: 76631-46-4) is commonly synthesized via the coupling of 2,3-dimethylbenzyl bromide with imidazole. This reaction typically involves the use of a base like potassium carbonate and proceeds in an aprotic solvent such as N,N-dimethylformamide (DMF). The yield is around 85%, and the reaction is highly selective.

What industries use 4-(2,3-Dimethylbenzyl)-1H-imidazole (CAS: 76631-46-4)?

4-(2,3-Dimethylbenzyl)-1H-imidazole (CAS: 76631-46-4) finds applications in the pharmaceutical industry as a precursor in the synthesis of new drugs. It is also used in the polymer industry for its antioxidant properties. Additionally, it is employed in sensor technology for detecting certain gases and in semiconductor manufacturing for its catalytic properties.

What precautions should be taken when handling 4-(2,3-Dimethylbenzyl)-1H-imidazole (CAS: 76631-46-4)?

When handling 4-(2,3-Dimethylbenzyl)-1H-imidazole (CAS: 76631-46-4), it is important to wear appropriate personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood to minimize exposure. Spills should be handled with caution, and proper safety data sheets (SDS) should be consulted for detailed instructions on spill cleanup and disposal.