(S)-(-)-1-Phenylpropyl isocyanate

Base Information

• Chemical Name: (S)-(-)-1-Phenylpropyl isocyanate
• CAS No.: 164033-12-9
• Molecular Formula: C10H11NO
• Molecular Weight: 161.203
• Hs Code.: 2929109000
• European Community (EC) Number: 677-375-8
• Mol file: 164033-12-9.mol

Synonyms:164033-12-9;[(1S)-1-isocyanatopropyl]benzene;Benzene, (1-isocyanatopropyl)-, (S)-;(S)-(-)-1-Phenylpropyl isocyanate;Benzene, [(1S)-1-isocyanatopropyl]-;(S)-1-phenylpropyl isocyanate;SCHEMBL957752;(5)-(1-isocyanatopropyl)benzene;(S)-(1-isocyanatopropyl)benzene;XGPXXSJFZSZULR-JTQLQIEISA-N;MFCD05664090;AKOS025294662;EN300-321073;(S)-(-)-1-Phenylpropyl isocyanate, AldrichCPR

Chemical Property of (S)-(-)-1-Phenylpropyl isocyanate

Chemical Property:

• Refractive Index: 1.5145
• Boiling Point: 195-196°C 7mm
• Flash Point: 195-196°C/7mm
• PSA: 29.43000
• Density: 0.97±0.1 g/cm3(Predicted)
• LogP: 2.47350
• Sensitive.: Moisture Sensitive
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 161.084063974
• Heavy Atom Count: 12
• Complexity: 167

Purity/Quality:

99% ^*data from raw suppliers

(S)-(-)-1-PHENYLPROPYL ISOCYANATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): 6799586
• Hazard Codes: Xn
• Statements: 20/22-36/37/38-42-52-22
• Safety Statements: 23-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C1=CC=CC=C1)N=C=O
• Isomeric SMILES: CC[C@@H](C1=CC=CC=C1)N=C=O

Technology Process of (S)-(-)-1-Phenylpropyl isocyanate

There total 2 articles about (S)-(-)-1-Phenylpropyl isocyanate 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: 88.0%

bis(trichloromethyl) carbonate (32315-10-9) + (R)-1-phenylpropylamine (3789-59-1) → (S)-(-)-α-phenylpropyl isocyanate (164033-12-9)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; at 0 ℃;

Reference yield:

phosgene (75-44-5) + (R)-1-phenylpropylamine (3789-59-1) → (S)-(-)-α-phenylpropyl isocyanate (164033-12-9)

Guidance literature:

In ethyl acetate; at 45 ℃; for 1h;

DOI:10.1021/jm00013a021

Reference yield: 99.0%

L-Phenylalaninol (3182-95-4) + (S)-(-)-α-phenylpropyl isocyanate (164033-12-9) → 1-((S)-1-hydroxy-3-phenylpropan-2-yl)-3-((S)-1-phenylpropyl)urea

Guidance literature:

In tetrahydrofuran; at 0 - 20 ℃; for 4h;

DOI:10.1016/j.tet.2020.131634

upstream raw materials:

phosgene

(R)-1-phenylpropylamine

bis(trichloromethyl) carbonate

Downstream raw materials:

(S)-3-(1-phenylpropyl)-8-carbamoylimidazo[5,1-d][1,2,3,5]tetrazin-4-one

(R)-6-allyl-3-((S)-1-(4-bromophenyl)propyl)-6-phenyl-1,3-oxazinan-2-one