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3-(1,3-Benzodioxol-5-yl)-2-methylpropenoic acid, also known as Safrole acid or 3,4-Methylenedioxyphenyl-2-propanoic acid, is a chemical compound with the molecular formula C11H10O4. It is derived from safrole, a natural organic compound found in various essential oils. 3-(1,3-Benzodioxol-5-yl)-2-methylpropenoic acid has a molecular weight of 206.2 g/mol and a melting point of around 130-132°C. It is commonly used in the synthesis of pharmaceuticals and agrochemicals and is a precursor to the synthesis of other important chemicals. However, its use is restricted due to its association with the synthesis of illicit substances.

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  • 40527-53-5 Structure
  • Basic information

    1. Product Name: 3-(1,3-Benzodioxol-5-yl)-2-methylpropenoic acid
    2. Synonyms: 3-(1,3-Benzodioxol-5-yl)-2-methylpropenoic acid;3-(1,3-Benzodioxol-5-yl)methacrylic acid
    3. CAS NO:40527-53-5
    4. Molecular Formula: C11H10O4
    5. Molecular Weight: 206.19
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 40527-53-5.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 361.4°C at 760 mmHg
    3. Flash Point: 144.5°C
    4. Appearance: /
    5. Density: 1.351g/cm3
    6. Vapor Pressure: 7.44E-06mmHg at 25°C
    7. Refractive Index: 1.631
    8. Storage Temp.: N/A
    9. Solubility: N/A
    10. CAS DataBase Reference: 3-(1,3-Benzodioxol-5-yl)-2-methylpropenoic acid(CAS DataBase Reference)
    11. NIST Chemistry Reference: 3-(1,3-Benzodioxol-5-yl)-2-methylpropenoic acid(40527-53-5)
    12. EPA Substance Registry System: 3-(1,3-Benzodioxol-5-yl)-2-methylpropenoic acid(40527-53-5)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 40527-53-5(Hazardous Substances Data)

40527-53-5 Usage

Uses

Used in Pharmaceutical Synthesis:
3-(1,3-Benzodioxol-5-yl)-2-methylpropenoic acid is used as a key intermediate in the synthesis of various pharmaceuticals. Its unique chemical structure allows for the development of new drugs with potential therapeutic applications.
Used in Agrochemical Synthesis:
In the agrochemical industry, 3-(1,3-Benzodioxol-5-yl)-2-methylpropenoic acid is used as a precursor for the synthesis of various agrochemicals, such as pesticides and herbicides. Its chemical properties make it a valuable component in the development of effective and targeted agricultural products.
Used in Material Science:
3-(1,3-Benzodioxol-5-yl)-2-methylpropenoic acid has potential applications in the field of material science, where it can be used to develop new materials with unique properties. Its versatility in chemical reactions allows for the creation of innovative materials with potential uses in various industries.
Note: Due to the association of 3-(1,3-Benzodioxol-5-yl)-2-methylpropenoic acid with the synthesis of illicit substances, its use is restricted, and proper regulations and controls must be in place to ensure its safe and responsible application in the mentioned fields.

Check Digit Verification of cas no

The CAS Registry Mumber 40527-53-5 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 4,0,5,2 and 7 respectively; the second part has 2 digits, 5 and 3 respectively.
Calculate Digit Verification of CAS Registry Number 40527-53:
(7*4)+(6*0)+(5*5)+(4*2)+(3*7)+(2*5)+(1*3)=95
95 % 10 = 5
So 40527-53-5 is a valid CAS Registry Number.
InChI:InChI=1/C11H10O4/c1-7(11(12)13)4-8-2-3-9-10(5-8)15-6-14-9/h2-5H,6H2,1H3,(H,12,13)/b7-4+

40527-53-5SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name (E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoic acid

1.2 Other means of identification

Product number -
Other names -

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:40527-53-5 SDS

40527-53-5Relevant articles and documents

Microwave-assisted synthesis of the (E)-α-methylalkenoate framework from multifunctionalized allylic phosphonium salts

Meier, Lidiane,Ferreira, Misael,Sa, Marcus M.

experimental part, p. 179 - 186 (2012/07/14)

A convenient and general microwave-assisted method for the synthesis of stereochemically defined α-methylalkenoic acids and esters from allylic phosphonium salts in a basic aqueous medium is described. A selective preparation of acids or esters was dependent on the base (NaOH or NaHCO 3) employed in the reaction and could be achieved with good to excellent yields under mild conditions in the absence of hydrides and reducing agents.

Synthesis of 2-Arylethylamines by the Curtius Rearrangement

Schulze, Matthias

experimental part, p. 1461 - 1476 (2010/07/08)

2-Arylethylamine derivatives were synthesized using the Curtius reaction and with three different methods of preparing the acyl azide functional group. Carbamates derived from isocyanate were convenient protecting groups for alkylation of amines. Starting from benzaldehyde, amphetamine was prepared in three steps through an oxazolidin-2-one intermediate in 62% overall yield. Copyright Taylor & Francis Group, LLC.

Synthetic applications of Baylis-Hillman chemistry: An efficient and solely stereoselective synthesis of (E)-α-methylcinnamic acids and potent hypolipidemic agent LK-903 from unmodified Baylis-Hillman adducts

Das, Biswanath,Banerjee, Joydeep,Chowdhury, Nikhil,Majhi, Anjoy

, p. 1725 - 1727 (2007/10/03)

An efficient and solely stereoselective synthesis of (E)-α- methylcinnamic acids has been accomplished in single pot by reduction of the unmodified Baylis-Hillman adducts, methyl-3-hydroxy-3-aryl-2- methylenepropanoates with I2/NaBH4 reagent system at room temperature followed by hydrolysis. The efficacy of this method has been proved in the total synthesis of 1-[p-(myristyloxy)-α-methylcinnamoyl]glycerol, LK-903, a highly active hypolipidemic agent.

Amino acid, derivatives, processes for their preparation and their therapeutic application

-

, (2008/06/13)

New amino acid derivatives, processes for their preparation and their therapeutic application. Amino acid derivatives corresponding to the general formulae STR1 These derivatives may be used as medicaments which exhibit an enkephalinase-inhibitory activity.

α-LITHIOALKYLPHOSPHONATES AS FUNCTIONAL GROUP CARRIERS. PART II. A DIRECT (E)-CINNAMIC AND 2-ALKYL-CINNAMIC ACIDS SYNTHESIS.

Teulade, Marie-Paule,Savignac, Philippe,About-Jaudet, Elie,Collignon, Nooel

, p. 71 - 82 (2007/10/02)

Sequential treatment of α-lithioalkylphosphonates with tert-butyl fluoroformate or di-tert-butyl dicarbonate and an aromatic aldehyde gives tert-butyl acrylic esters convertible into acrylic acids by protolysis with trifluoroacetic acid.

A Simple and Efficient Route to 2-Alkyl-2-alkenoic Acids and 2-Phenyl-2-Alkenoic Acids by the Horner Synthesis. Application to the Steroselective Synthesis of the Pheromone Manicone

Coutrot, Philippe,Ghribi, Abdellaziz

, p. 790 - 792 (2007/10/02)

A general synthesis of α-branched α,β-unsaturated carboxylic acids is described.A Horner reaction of 2-diethoxyphosphorylalkanoic acid dianions (lithium α-lithiocarboxylates) with carbonyl compounds is used.The reaction is applied to the stereoselective synthesis of Manicone.

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