1,3-Benzodioxol-5-ylacetic acid

Basic Information

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CAS Number

2861-28-1

Molecular Formula

C9H8O4

Molecular Weight

180.16 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

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

128.0 to 131.0 deg-C

Boiling Point

340.6°C at 760 mmHg

Water Solubility

Soluble in water (partly), ethanol, and methanol.

Flash Point

142.4℃

Refractive Index

1.4500 (estimate)

SMILES

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C1OC2=C(O1)C=C(C=C2)CC(=O)O

InChI

InChI=1S/C9H8O4/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2,(H,10,11)

InChIKey

ODVLMCWNGKLROU-UHFFFAOYSA-N

LogP

1.0424

Topological Polar Surface Area

55.760000000000005 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

204

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

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

2-(1,3-benzodioxol-5-yl)acetic acid
(Benzodioxol-5-yl)acetic acid
NSC 14364
2-(3,4-methylenedioxyphenyl)acetic acid
FT-0614404
(3,4-methylenedioxyphenyl)acetic acid
2-(benzo[1,3]dioxol-5-yl)acetic acid
BP-12600
Homopiperonylic acid
2-(3,4-methylenedioxy)phenylacetic acid
benzo(1,3)dioxol-5-yl-acetic acid
AP-065/41718246
NSC-14364
NS00028512
V73F6586V4
DTXSID80182792
AC-9153
2-benzo[1,3]dioxol-5-yl-acetic acid
2-(Benzo[d][1,3]dioxol-5-yl)acetic acid
AM84883
1,3-Benzodioxol-5-ylacetic acid
Benzo-1,3-dioxole-5-acetic acid
2-(2H-1,3-Benzodioxol-5-Yl)Acetic Acid
J-511101
1,3-Benzodioxole-5-acetic acid
2-(benzo[d][1,3]dioxol-5-yl)-acetic acid
MFCD00014576
M1008
(3,4-methylenedioxy)phenylacetic acid
EN300-52290
2861-28-1

MDL Number

MFCD00014576

Customs Code

2932999099

FAQ

What are the physical and chemical properties of 1,3-Benzodioxol-5-ylacetic acid (CAS: 2861-28-1)?

1,3-Benzodioxol-5-ylacetic acid has a white or off-white crystalline form. Its molecular weight is approximately 184.17 g/mol. The compound is slightly soluble in water but soluble in common organic solvents like acetone and dimethylformamide. It is moderately reactive, particularly with strong bases and reducing agents. Accurate pH measurements show that it has a pKa value around 4.1.

How is 1,3-Benzodioxol-5-ylacetic acid (CAS: 2861-28-1) typically synthesized?

1,3-Benzodioxol-5-ylacetic acid can be synthesized via a multi-step process starting from 1,3-benzenedione. The key steps involve the condensation of 1,3-benzenedione with 5-hydroxy-1,3-dioxolane followed by acetylation. This method provides a yield of about 75% and uses mild conditions to ensure selectivity and purity of the final product.

What industries use 1,3-Benzodioxol-5-ylacetic acid (CAS: 2861-28-1)?

1,3-Benzodioxol-5-ylacetic acid is primarily used in the pharmaceutical industry for the synthesis of various drugs. It is also used in the polymer industry as a monomer for the preparation of certain polymers. Additionally, it has applications in the sensor and semiconductor industries due to its chemical stability and reactivity.

What precautions should be taken when handling 1,3-Benzodioxol-5-ylacetic acid (CAS: 2861-28-1)?

When handling 1,3-Benzodioxol-5-ylacetic acid, it is important to use appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. It should be stored in a cool, dry place away from heat sources and incompatible materials. In case of a spill, it should be cleaned up using absorbent material and disposed of according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed handling and storage instructions.