(S)-4-(Oxiran-2-ylmethoxy)benzonitrile

Base Information

• Chemical Name: (S)-4-(Oxiran-2-ylmethoxy)benzonitrile
• CAS No.: 70987-80-3
• Molecular Formula: C10H9NO2
• Molecular Weight: 175.187
• DSSTox Substance ID: DTXSID00426160
• Nikkaji Number: J1.210.695E
• Wikidata: Q82239127
• Mol file: 70987-80-3.mol

Synonyms:(S)-4-(OXIRAN-2-YLMETHOXY)BENZONITRILE;70987-80-3;4-[[(2S)-oxiran-2-yl]methoxy]benzonitrile;SCHEMBL1619295;DTXSID00426160;WREXVDPOLDOXJL-SNVBAGLBSA-N;MFCD08752563;4-[(2S)-Oxiranylmethoxy]benzonitrile;4-[(2S)-2-oxiranylmethoxy]benzonitrile;4-[[(S)-Oxirane-2-yl]methoxy]benzonitrile;CS-0368554;A837045

Chemical Property of (S)-4-(Oxiran-2-ylmethoxy)benzonitrile

Chemical Property:

• PSA: 45.55000
• LogP: 1.33588
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 175.063328530
• Heavy Atom Count: 13
• Complexity: 212

Purity/Quality:

99% ^*data from raw suppliers

(S)-4-(Oxiran-2-ylmethoxy)benzonitrile 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1C(O1)COC2=CC=C(C=C2)C#N
• Isomeric SMILES: C1[C@H](O1)COC2=CC=C(C=C2)C#N

Technology Process of (S)-4-(Oxiran-2-ylmethoxy)benzonitrile

There total 6 articles about (S)-4-(Oxiran-2-ylmethoxy)benzonitrile 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: 98.0%

4-cyanophenol (767-00-0) + (2s)-(+)-glycidyl 3-nitrobenzenesulfonate (115314-14-2) → 4-[(2S)-Oxiranylmethoxy]benzonitrile (70987-80-3)

Guidance literature:

With cesium fluoride; In N,N-dimethyl-formamide; at 25 ℃; for 16h;

DOI:10.1016/S0040-4020(99)00896-0

Reference yield: 90.0%

(R)-(-)-epichlorohydrin (51594-55-9,24969-06-0,13403-37-7) + 4-cyanophenol (767-00-0) → 4-[(2S)-Oxiranylmethoxy]benzonitrile (70987-80-3)

Guidance literature:

With potassium carbonate; In acetonitrile;

Reference yield: 90.0%

→ 4-[(2S)-Oxiranylmethoxy]benzonitrile (70987-80-3)

Guidance literature:

upstream raw materials:

4-cyanophenol

(S)-Glycidyl tosylate

(2s)-(+)-glycidyl 3-nitrobenzenesulfonate

(R)-(-)-epichlorohydrin

Downstream raw materials:

Inakalant

almokalant

tert-butyl (2-{7-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl}ethyl)carbamate

tert-butyl 7-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-9-hydroxy-9-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate