329606

Isosafrol

mixture of cis and trans

• Synonym(s): 1,2-Methylenedioxy-4-propenylbenzene
• Empirical Formula (Hill Notation): C₁₀H₁₀O₂
• CAS Number: 120-58-1
• Molecular Weight: 162.19
• UNSPSC Code: 12352100
• NACRES: NA.22
• PubChem Substance ID: 24859803
• EC Number: 204-410-2
• Beilstein/REAXYS Number: 82640
• MDL number: MFCD00005838
• Form: liquid

Properties

• form: liquid
• refractive index: n20/D 1.573 (lit.)
• bp: 77-86 °C/3.5 mmHg (lit.)
• density: 1.12 g/mL at 25 °C (lit.)
• SMILES string: C\C=C\c1ccc2OCOc2c1
• InChI: 1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+
• InChI key: VHVOLFRBFDOUSH-NSCUHMNNSA-N

Description

General description

Isosafrol is also referred as 1,2-methylenedioxy-4(1-propenyl)benzene. It is an important intermediate for the synthesis of drugs like L-DOPA. Peracid oxidation of isosafrole yields isomers of 2,4-dimethyl-3,5-bis(3,4-methylenedioxyphenyl)tetrahydrofuran. Encapsulated vanadyl compounds in Y-zeolite pores catalyzed isosafrol oxidation under microwave irradiation was reported.

Application

Isosafrol was used in preparation of 1-(3,4-methylenedioxyphenyl)-2-propanone (MDP-2-P or PMK).

Safety Information

• pictograms: GHS07
• signalword: Warning
• hcodes: H302,H315
• pcodes: P264 - P270 - P280 - P301 + P312 - P302 + P352 - P332 + P313
• Hazard Classifications: Acute Tox. 4 Oral - Skin Irrit. 2
• Storage Class: 10 - Combustible liquids
• wgk: WGK 3
• flash_point_f: 235.4 °F - closed cup
• flash_point_c: 113 °C - closed cup
• ppe: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter