1-Isocyanato-1,2,3,4-tetrahydronaphthalene

Base Information

• Chemical Name: 1-Isocyanato-1,2,3,4-tetrahydronaphthalene
• CAS No.: 58490-95-2
• Molecular Formula: C11H11NO
• Molecular Weight: 173.214
• Hs Code.: 2929109000
• European Community (EC) Number: 624-957-4
• DSSTox Substance ID: DTXSID20584296
• Mol file: 58490-95-2.mol

Synonyms:1-Isocyanato-1,2,3,4-tetrahydronaphthalene;58490-95-2;1-Isocyanato-1,2,3,4-tetrahydro naphthalene;SCHEMBL1148722;DTXSID20584296;OABBXWCERFBLEZ-UHFFFAOYSA-N;GEO-03408;MFCD05664240;AKOS010079088;1,2,3,4-tetrahydro-1-naphthyl isocyanate;1-Isocyanato-1 2 3 4-tetrahydronaphthal&;EN300-272514;1-Isocyanato-1,2,3,4-tetrahydronaphthalene, 97%

Chemical Property of 1-Isocyanato-1,2,3,4-tetrahydronaphthalene

Chemical Property:

• Vapor Pressure: 0.00451mmHg at 25°C
• Refractive Index: n20/D 1.5470(lit.)
• Boiling Point: 268 °C(lit.)
• Flash Point: >230 °F
• PSA: 29.43000
• Density: 1.104 g/mL at 25 °C(lit.)
• LogP: 2.39980
• Storage Temp.: 2-8°C
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 173.084063974
• Heavy Atom Count: 13
• Complexity: 220

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-Isocyanato-1,2,3,4-tetrahydronaphthalene 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CC(C2=CC=CC=C2C1)N=C=O

Technology Process of 1-Isocyanato-1,2,3,4-tetrahydronaphthalene

There total 2 articles about 1-Isocyanato-1,2,3,4-tetrahydronaphthalene 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: 50.0%

tetralin (119-64-2) + trimethylsilyl isocyanate (1118-02-1) → 1,2,3,4-tetrahydronaphthalen-1-yl isocyanate (58490-95-2)

Guidance literature:

With iodosylbenzene; Mn(5,10,15,20-tetramesitylporphinato)F; silver fluoride; In ethyl acetate; at 20 ℃; Inert atmosphere; Schlenk technique;

DOI:10.1021/jacs.7b07658

Reference yield:

phosgene (75-44-5) + 1,2,3,4-tetrahydronaphthalen-1-amine (2217-40-5) → 1,2,3,4-tetrahydronaphthalen-1-yl isocyanate (58490-95-2)

Guidance literature:

In toluene; benzene;

Reference yield:

phenylmethyl 1-piperazinecarboxylate (31166-44-6) + 1,2,3,4-tetrahydronaphthalen-1-yl isocyanate (58490-95-2) → C23H27N3O3

Guidance literature:

In N,N-dimethyl-formamide; at 100 ℃; Flow reactor; Inert atmosphere;

DOI:10.1002/chem.201204350

upstream raw materials:

phosgene

1,2,3,4-tetrahydronaphthalen-1-amine

tetralin

trimethylsilyl isocyanate

Downstream raw materials:

C₁₈H₂₀N₂O₂

C₁₇H₁₉N₃O

N-benzoyl-N'-(1,2,3,4-tetrahydronaphthalen-1-yl)-thiourea

C₁₃H₁₈N₂O₂

Refernces

• 1、 Huang, Xiongyi,Zhuang, Thompson,Kates, Patrick A.,Gao, Hongxin,Chen, Xinyi,Groves, John T.. "Alkyl Isocyanates via Manganese-Catalyzed C-H Activation for the Preparation of Substituted Ureas". supporting information. p. 15407 - 15413. Retrieved 2017/11/06.