1'-Hydroxysafrole

Base Information

• Chemical Name: 1'-Hydroxysafrole
• CAS No.: 5208-87-7
• Molecular Formula: C10H10 O3
• Molecular Weight: 178.188
• UNII: C9B19855E2
• DSSTox Substance ID: DTXSID0020731
• Nikkaji Number: J2.229B
• Wikidata: Q27275352
• Mol file: 5208-87-7.mol

Synonyms:1'-hydroxysafrole

Chemical Property of 1'-Hydroxysafrole

Chemical Property:

• Vapor Pressure: 0.000517mmHg at 25°C
• Refractive Index: 1.5370 (estimate)
• Boiling Point: 299.9°Cat760mmHg
• PKA: 13.61±0.20(Predicted)
• Flash Point: 135.2°C
• Density: 1.243g/cm³
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 178.062994177
• Heavy Atom Count: 13
• Complexity: 193

Purity/Quality:

99% ^*data from raw suppliers

1-(1,3-Benzodioxol-5-yl)prop-2-en-1-ol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Other Aromatic Compounds
• Canonical SMILES: C=CC(C1=CC2=C(C=C1)OCO2)O

Technology Process of 1'-Hydroxysafrole

There total 13 articles about 1'-Hydroxysafrole 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: 100.0%

piperonal (120-57-0,30024-74-9) + vinyl magnesium bromide (1826-67-1) → 1'-hydroxysafrole (5208-87-7)

Guidance literature:

In tetrahydrofuran; at 0 - 20 ℃; for 15h;

DOI:10.1002/anie.201808794

Reference yield: 97.0%

piperonal (120-57-0,30024-74-9) + vinyllithium (917-57-7) → 1'-hydroxysafrole (5208-87-7)

Guidance literature:

In tetrahydrofuran; at -78 ℃; for 0.5h;

DOI:10.1021/ol991151d

Reference yield: 95.0%

piperonal (120-57-0,30024-74-9) + vinylmagnesium chloride (3536-96-7) → 1'-hydroxysafrole (5208-87-7)

Guidance literature:

In tetrahydrofuran; at 23 ℃;

DOI:10.1016/S0040-4020(01)01233-9

upstream raw materials:

chloro-trimethyl-silane

piperonal

Vinyl bromide

acrolein

Downstream raw materials:

Piperine

3-(3,4-methylenedioxyphenyl)-3-hydroxy-1,2-epoxypropane

1-(benzo[d][1,3]dioxol-5-yl)prop-2-en-1-one

(S)-N-(1-(benzo[d][1,3]dioxol-5-yl)allyl)benzamide

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