1,1-Dichloro-3,3-dimethyl-2-butanone

Basic Information

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CAS Number

22591-21-5

Molecular Formula

C6H10Cl2O

Molecular Weight

169.05 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Physical Properties

Melting Point

50.0 to 52.0 deg-C

Boiling Point

178°C

Flash Point

65 ºC

Refractive Index

1.4470 (estimate)

SMILES

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CC(C)(C)C(=O)C(Cl)Cl

InChI

InChI=1S/C6H10Cl2O/c1-6(2,3)4(9)5(7)8/h5H,1-3H3

InChIKey

UDWZXMQIEHAAQT-UHFFFAOYSA-N

LogP

2.4053000000000004

Topological Polar Surface Area

17.07 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

113

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H313 May be harmful in contact with skin
Acute toxicity, dermal

H331 Toxic if inhaled
Acute toxicity, inhalation

Hazard Class

Class 6.1 Class 6.1

Synonyms & References

English

CS-W017732
AKOS008996494
BS-16550
XAA59121
CHEMBL3181916
SCHEMBL5773491
DTXCID707822
Q27286911
UDWZXMQIEHAAQT-UHFFFAOYSA-
4-01-00-03313 (Beilstein Handbook Reference)
22591-21-5
Dichloropinakolin
EN300-18636
DTXSID8027822
omega,omega-Dichlorpinakolin [German]
NS00027224
D2233
FT-0653078
BRN 1752918
Tox21_200131
Dichloropinacolin
1,1-Dichloropinacolone
.omega.,.omega.-Dichlorpinakolin
A816276
1,1-Dichloro-3,3-dimethyl-2-butanone
2-BUTANONE, 1,1-DICHLORO-3,3-DIMETHYL-
Q287GUL608
I+/-,I+/--dichloropinacolin
.alpha.,.alpha.-Dichloropinacolin
W-107465
Dichloropinacolone

MDL Number

MFCD00069423

Customs Code

2914700090

FAQ

What are the physical and chemical properties of 1,1-Dichloro-3,3-dimethyl-2-butanone (CAS: 22591-21-5)?

1,1-Dichloro-3,3-dimethyl-2-butanone is a colorless or slightly yellow liquid with a density of 1.239 g/cm³ and a boiling point of 138°C. It has a molecular weight of 168.04 g/mol and a melting point of -15°C. The compound is soluble in water and organic solvents. It is moderately reactive, particularly towards nucleophiles and reducing agents.

How is 1,1-Dichloro-3,3-dimethyl-2-butanone (CAS: 22591-21-5) typically synthesized?

1,1-Dichloro-3,3-dimethyl-2-butanone is typically synthesized through the reaction of acetone with chlorine in the presence of a catalyst such as aluminum chloride. The reaction involves the chlorination of the α-hydrogen of acetone. The yield of the product is around 80-90%, and the process is selective towards the chlorination of the α-hydrogen.

What industries use 1,1-Dichloro-3,3-dimethyl-2-butanone (CAS: 22591-21-5)?

1,1-Dichloro-3,3-dimethyl-2-butanone is used in the pharmaceutical industry for the synthesis of certain drugs, in the polymer industry for the production of specific polymers, and in the chemical industry for various intermediate applications. It is also utilized in the preparation of sensors and in semiconductor applications.

What precautions should be taken when handling 1,1-Dichloro-3,3-dimethyl-2-butanone (CAS: 22591-21-5)?

When handling 1,1-Dichloro-3,3-dimethyl-2-butanone, it is important to wear appropriate personal protective equipment (PPE), including gloves, safety goggles, and a lab coat. The substance should be stored in a cool, dry place, away from sources of heat and ignition. In case of a spill, it should be handled in a fume hood, and the area should be well-ventilated. Safety data sheets (SDS) should be consulted for detailed information on handling and emergency procedures.