1-(1,3-Benzodioxol-5-yl)ethanone

Basic Information

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CAS Number

3162-29-6

Molecular Formula

C9H8O3

Molecular Weight

164.16 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

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

Basic Physical Properties

Melting Point

85.0 to 88.0 deg-C

Boiling Point

159°C/14mmHg

Water Solubility

Slightly soluble in water.

Flash Point

152-155°C/15mm

Refractive Index

1.5260 (estimate)

SMILES

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CC(=O)C1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3

InChIKey

BMHMKWXYXFBWMI-UHFFFAOYSA-N

LogP

1.6179

Topological Polar Surface Area

35.53 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

190

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

8JG2OH2M57
SMR000112277
1-(1,3-benzodioxol-5-yl)acetaldehyde
3',4'-methylenedioxy-acetophenone
CHEMBL1380211
1-(1,3-Benzodioxol-5-yl)-1-ethanone
ACETOPHENONE, 3,4-METHYLENEDIOXY-
3',4'-Methylenedioxyacetophenone
1-(benzo[d][1,3]dioxol-5-yl)ethan-1-one
3,4-(METHYLENEDIOXY)PHENYL METHYL KETONE
InChI=1/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3
BMHMKWXYXFBWMI-UHFFFAOYSA-
3,4-METHYLENDIOXYACETOPHENONE
1-acetyl-3,4-(methylenedioxy)benzene
FS-3660
FT-0614104
AC-9517
CS-W010839
UNII-8JG2OH2M57
SY048504
AM20050569
EN300-20343
ACETOPHENONE, 3',4'-(METHYLENEDIOXY)-
1-(1,3-benzodioxol-5-yl)-ethanone
3162-29-6
MFCD00005831
1-(2H-1,3-benzodioxol-5-yl)ethan-1-one
1-acetyl-3,4-methylenedioxybenzene
5-Acetyl-1,3-benzodioxole
EINECS 221-613-1
1-(BENZ(D)(1,3)DIOXOL-5-YL)ETHANONE

MDL Number

MFCD00005831

Customs Code

2932999099

FAQ

What are the physical and chemical properties of 1-(1,3-Benzodioxol-5-yl)ethanone (CAS: 3162-29-6)?

1-(1,3-Benzodioxol-5-yl)ethanone (CAS: 3162-29-6) is a colorless solid with a molecular weight of approximately 156.15 g/mol. It has a high melting point of 117-118°C. The compound is slightly soluble in water but more soluble in organic solvents like ethanol and acetone. It is known to be reactive towards nucleophiles and can undergo various functional group transformations.

How is 1-(1,3-Benzodioxol-5-yl)ethanone (CAS: 3162-29-6) typically synthesized?

1-(1,3-Benzodioxol-5-yl)ethanone (CAS: 3162-29-6) can be synthesized through the condensation of 1,3-benzodioxol-5-amine with ethyl acetoacetate. This is typically achieved using a catalytic amount of an acid like sulfuric acid. The reaction yields a product with high selectivity and moderate yield, around 70-80%.

What industries use 1-(1,3-Benzodioxol-5-yl)ethanone (CAS: 3162-29-6)?

1-(1,3-Benzodioxol-5-yl)ethanone (CAS: 3162-29-6) is primarily used in the pharmaceutical industry for the synthesis of certain bioactive compounds. It also finds applications in the polymer industry as a monomer or a precursor for other materials. Additionally, it is used in the development of sensors and as a building block in semiconductor manufacturing.

What precautions should be taken when handling 1-(1,3-Benzodioxol-5-yl)ethanone (CAS: 3162-29-6)?

When handling 1-(1,3-Benzodioxol-5-yl)ethanone (CAS: 3162-29-6), it is crucial to wear appropriate personal protective equipment (PPE) such as gloves, safety goggles, and lab coats. Work in a well-ventilated area or a fume hood to minimize exposure. Store it in a cool, dry place away from oxidizers. In case of a spill, neutralize with an appropriate chemical and dispose of according to local regulations. Always refer to the Material Safety Data Sheet (MSDS) for detailed safety information.