(R)-(+)-1-(4-Chlorophenyl)ethyl isocyanate

Base Information

• Chemical Name: (R)-(+)-1-(4-Chlorophenyl)ethyl isocyanate
• CAS No.: 745783-71-5
• Molecular Formula: C₉H₈ClNO
• Molecular Weight: 181.622
• Hs Code.: 2929109000
• European Community (EC) Number: 677-422-2
• DSSTox Substance ID: DTXSID40426967
• Mol file: 745783-71-5.mol

Synonyms:745783-71-5;1-chloro-4-[(1R)-1-isocyanatoethyl]benzene;(R)-(+)-1-(4-Chlorophenyl)ethyl isocyanate;ST50408272;SCHEMBL17027583;DTXSID40426967;MFCD05664071;AKOS025295697;EN300-252270;(R)-(+)-1-(4-Chlorophenyl)ethyl isocyanate, AldrichCPR

Chemical Property of (R)-(+)-1-(4-Chlorophenyl)ethyl isocyanate

Chemical Property:

• Refractive Index: 1.5343
• PSA: 29.43000
• LogP: 2.73680
• Sensitive.: Moisture Sensitive
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 181.0294416
• Heavy Atom Count: 12
• Complexity: 181

Purity/Quality:

98%Min ^*data from raw suppliers

1-Chloro-4-[(1R)-1-isocyanatoethyl]benzene ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 20/22-36/37/38-42-51-41-37/38
• Safety Statements: 23-26-36/37/39-45-39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of (R)-(+)-1-(4-Chlorophenyl)ethyl isocyanate

There total 2 articles about (R)-(+)-1-(4-Chlorophenyl)ethyl 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:

phosgene (75-44-5) + (S)-1-(p-chlorophenyl)ethylamine (4187-56-8) → 1-chloro-4-[(1S)-1-isocyanatoethyl]benzene (745783-72-6,745783-71-5)

Guidance literature:

In tetrahydrofuran; toluene; at 0 - 80 ℃; for 3h; Inert atmosphere;

Reference yield:

bis(trichloromethyl) carbonate (32315-10-9) + (R)-1-(4-chlorophenyl)ethylamine (27298-99-3) → C9H8ClNO (745783-71-5)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 20 ℃; for 1h; Inert atmosphere;

upstream raw materials:

phosgene

(S)-1-(p-chlorophenyl)ethylamine

bis(trichloromethyl) carbonate

(R)-1-(4-chlorophenyl)ethylamine

Refernces

• 1、 -. "N-formamido pyrazoline derivative serving as P2X3 receptor antagonist and application thereof". Paragraph 0139-0141. . Retrieved 2020/11/23.