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2861-28-1

2861-28-1 Structure

2861-28-1 Structure
IdentificationMore
[Name]

3,4-(METHYLENEDIOXY)PHENYLACETIC ACID
[CAS]

2861-28-1
[Synonyms]

(1,3-BENZODIOXOL-5-YL)ACETIC ACID
1,3-BENZODIOXOLE-5-ACETIC ACID
3,4-METHYLENDIOXYPHENYLACETIC ACID
3,4-(METHYLENEDIOXY)PHENYLACETIC ACID
ASISCHEM D13365
HOMOPIPERONYLIC ACID
RARECHEM AL BO 0211
TIMTEC-BB SBB000212
benzo-1,3-dioxole-5-acetic acid
3,4-(methylenediocy)phenylacetic acid
3,4-(METHYLENEDIOXY)PHENYLACETIC ACID, 9 8%
3,4-Methylendioxyphenylacetic acid 98%
3,4-METHYLENE DIOXY PHENYL ACETATE
1,3-Benzodioxole-5-acetic acid, Homopiperonylic acid
3,4-(METHYLENEDIOXY)PHENYLACETIC ACID, 98.5+%
[EINECS(EC#)]

220-679-9
[Molecular Formula]

C9H8O4
[MDL Number]

MFCD00014576
[Molecular Weight]

180.16
[MOL File]

2861-28-1.mol
Questions And AnswerBack Directory
[Synthesis]

Synthesis of 2861-28-1

Step 1, Preparation of 3,4-methylenedioxyphenylethanolic acid

Measure 50 ml of piperine into a three-necked flask equipped with a thermometer. Slowly add 45-50 ml of concentrated sulfuric acid in an ice bath. Under strict temperature control of -6 to 0℃, slowly add 60-75 ml of 50% glyoxylic acid aqueous solution. React at this temperature for 7-9 h. After the reaction is complete, add 500-600 ml of water, stir at room temperature for 1-2 h, filter, dry, and obtain the product with a molar yield of 90-95%. Step 2: Preparation of 3,4-(METHYLENEDIOXY)PHENYLACETIC ACID 50g of 3,4-methylenedioxyphenylethanolic acid, 9-10g of sodium iodide, 26-28ml of phosphoric acid, and 1.9-2.0ml of methanesulfonic acid were placed in a three-necked flask and reacted at 90-95℃ for 5-6 hours. After the reaction was complete, 500-600ml of water was added to obtain a white solid. The product was obtained by filtration, with a yield of 90-93%.

Chemical PropertiesBack Directory
[Appearance]

BEIGE TO PALE YELLOW MICRO-CRYSTALLINE POWDER
[Melting point ]

125-129 °C(lit.)
[Boiling point ]

272.96°C (rough estimate)
[density ]

1.2933 (rough estimate)
[refractive index ]

1.4500 (estimate)
[storage temp. ]

Sealed in dry,Room Temperature
[solubility ]

DMSO (Slightly), Methanol (Slightly)
[form ]

Micro-Crystalline Powder
[pka]

4.31±0.10(Predicted)
[color ]

Beite to pale yellow
[Water Solubility ]

Soluble in water (partly), ethanol, and methanol.
[BRN ]

177739
[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
[SMILES]

O1C2=CC=C(CC(O)=O)C=C2OC1
[CAS DataBase Reference]

2861-28-1(CAS DataBase Reference)
Safety DataBack Directory
[Hazard Codes ]

Xi
[Risk Statements ]

R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
[WGK Germany ]

3
[Hazard Note ]

Irritant
[HazardClass ]

IRRITANT
[HS Code ]

29163990
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Eye Irrit. 2
Skin Irrit. 2
STOT SE 3
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Sodium hydroxide-->Methanol-->N,N-Dimethylformamide-->Thionyl chloride-->Potassium carbonate-->Chloroform-->Hexane-->3,4-Dihydroxyphenylacetic acid-->Diiodomethane-->1,3-Benzodioxole-5-acetic acid methyl ester-->ethyl 2-(1,3-benzodioxol-5-yl)acetate-->1,3-Benzodioxole-5-glycolic acid-->3,4-Dihydroxyphenylacetic acid methyl ester-->PIPERONYL FORMALDEHYDE-->α-Oxo-1,3-benzodioxole-5-acetic Acid-->Piperonyl aldehyde-->Safrole
Hazard InformationBack Directory
[Chemical Properties]

BEIGE TO PALE YELLOW MICRO-CRYSTALLINE POWDER
[Uses]

3,4-(Methylenedioxy)phenylacetic acid is used as organic intermediates.
[General Description]

3,4-(Methylenedioxy)phenylacetic acid (Homopiperonylic acid) is a 1, 3-benzodioxole derivative and its standard molar energy of combustion in oxygen was evaluated.
Spectrum DetailBack Directory
[Spectrum Detail]

3,4-(METHYLENEDIOXY)PHENYLACETIC ACID(2861-28-1)MS
3,4-(METHYLENEDIOXY)PHENYLACETIC ACID(2861-28-1)1HNMR
3,4-(METHYLENEDIOXY)PHENYLACETIC ACID(2861-28-1)13CNMR
3,4-(METHYLENEDIOXY)PHENYLACETIC ACID(2861-28-1)IR1
3,4-(METHYLENEDIOXY)PHENYLACETIC ACID(2861-28-1)IR2
3,4-(METHYLENEDIOXY)PHENYLACETIC ACID(2861-28-1)Raman
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

3,4-(Methylenedioxy)phenylacetic acid, 98.5+%(2861-28-1)
[Alfa Aesar]

3,4-(Methylenedioxy)phenylacetic acid, 98%(2861-28-1)
[Sigma Aldrich]

2861-28-1(sigmaaldrich)
[TCI AMERICA]

3,4-Methylenedioxyphenylacetic Acid,>98.0%(GC)(T)(2861-28-1)
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