Safrole oxide

Base Information

• Chemical Name: Safrole oxide
• CAS No.: 7470-44-2
• Molecular Formula: C10H10O3
• Molecular Weight: 178.188
• Hs Code.: 2932999099
• NSC Number: 402793
• UNII: 1X8LBY54MV
• DSSTox Substance ID: DTXSID401032715
• Nikkaji Number: J15.015K
• Wikidata: Q27253030
• ChEMBL ID: CHEMBL199838
• Mol file: 7470-44-2.mol

Synonyms:1-(3',4'-methylenedioxyphenyl)-2,3-epoxypropane;SAFO;safrole 2',3'-oxide;safrole epoxide;safrole oxide

Chemical Property of Safrole oxide

Chemical Property:

• Vapor Pressure: 0.00533mmHg at 25°C
• Boiling Point: 283.7°Cat760mmHg
• Flash Point: 94°C
• PSA: 30.99000
• Density: 1.332g/cm³
• LogP: 1.35660
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 178.062994177
• Heavy Atom Count: 13
• Complexity: 195

Purity/Quality:

99%, ^*data from raw suppliers

5-(OXIRAN-2-YLMETHYL)-2H-1,3-BENZODIOXOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(O1)CC2=CC3=C(C=C2)OCO3

Technology Process of Safrole oxide

There total 9 articles about Safrole oxide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 82.0%

1-allyl-3,4-methylenedioxybenzene (94-59-7) → safrole 2',3'-oxide (7470-44-2)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 20 ℃; for 24h;

DOI:10.1039/c7ra08319j

Reference yield: 37.0%

piperonal (120-57-0,30024-74-9) + diazomethyl-trimethyl-silane (18107-18-1) → 1-(benzo[d][1,3]dioxol-6-yl)ethanone (3162-29-6) + safrole 2',3'-oxide (7470-44-2) + 1-(1,3-benzodioxol-5-yl)-2-propanone (4676-39-5)

Guidance literature:

With triethylamine; In methanol; diethyl ether; for 24h; Ambient temperature;

Reference yield:

1-allyl-3,4-methylenedioxybenzene (94-59-7) + perpropionic acid (4212-43-5) → safrole 2',3'-oxide (7470-44-2)

Guidance literature:

In benzene;

upstream raw materials:

diazomethane

piperonal

1-allyl-3,4-methylenedioxybenzene

diazomethyl-trimethyl-silane

Downstream raw materials:

β-oxy-α-(3',4'-methylenedioxyphenyl)propane

5-bromo-4-(3-bromo-2-hydroxypropyl)-1,2-methylenedioxybenzene

C₂₀H₂₃⁽¹⁵⁾N₅O₆

C₂₀H₂₃⁽¹⁵⁾N₅O₆

Refernces

• 1、 Xu, Zhou,Chang, Jinming,Zhang, Peikun,Guan, Xiaoyu,Chen, Yi,Fan, Haojun. "Collagen modified with epoxidized safrole for improving antibacterial activity". . p. 50300 - 50306. Retrieved 2017.
• 2、 Shen, Li-Ching,Chiang, Su-Yin,Ho, I-Ting,Wu, Kuen-Yuh,Chung, Wen-Sheng. "Synthesis and characterization of adducts formed in the reactions of safrole 2′,3′-oxide with 2′-deoxyadenosine, adenine, and calf thymus DNA". experimental part. p. 792 - 800. Retrieved 2012/03/26.