2-Phenoxyphenyl isocyanate

Base Information

• Chemical Name: 2-Phenoxyphenyl isocyanate
• CAS No.: 59377-20-7
• Molecular Formula: C13H9NO2
• Molecular Weight: 211.22
• Hs Code.: 2929109000
• European Community (EC) Number: 624-955-3
• DSSTox Substance ID: DTXSID10974788
• Mol file: 59377-20-7.mol

Synonyms:2-Phenoxyphenyl isocyanate;59377-20-7;1-isocyanato-2-phenoxybenzene;2-Phenoxyphenylisocyanate;MFCD00673047;phenoxyphenyl isocyanate;2-phenoxy phenyl isocyanate;SCHEMBL673041;1-isocyanato-2-phenoxy-benzene;DTXSID10974788;2-Phenoxyphenyl isocyanate, 98%;KCHQIPPONLLUGU-UHFFFAOYSA-N;BBL102673;GEO-02102;STL556477;AKOS005169890;FT-0613294;EN300-111038;A832290;W-200450

Chemical Property of 2-Phenoxyphenyl isocyanate

Chemical Property:

• Appearance/Colour: clear yellow liquid
• Vapor Pressure: 0.00182mmHg at 25°C
• Refractive Index: n20/D 1.588(lit.)
• Boiling Point: 292.5 °C at 760 mmHg
• Flash Point: 125.1 °C
• PSA: 38.66000
• Density: 1.09 g/cm³
• LogP: 3.44620
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 211.063328530
• Heavy Atom Count: 16
• Complexity: 255

Purity/Quality:

99% ^*data from raw suppliers

2-PhenoxyphenylIsocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36-45-36/37/39-27

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)OC2=CC=CC=C2N=C=O

Technology Process of 2-Phenoxyphenyl isocyanate

There total 5 articles about 2-Phenoxyphenyl 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: 26.0%

N-(2-phenoxyphenyl)formamide (2770-12-9) → 1-isocyanato-2-phenoxy-benzene (59377-20-7) + 1-isocyano-2-phenoxybenzene (602261-98-3)

Guidance literature:

With triethylamine; trichloromethyl chloroformate; In dichloromethane; 0 deg C, 30 min then r.t.;

DOI:10.1016/0040-4020(95)00769-5

Reference yield:

phosgene (75-44-5) + 2-phenoxyaniline (2688-84-8) → 1-isocyanato-2-phenoxy-benzene (59377-20-7)

Guidance literature:

Multistep reaction; (i) toluene, (ii) (heating);

DOI:10.1002/hlca.19650480212

Reference yield:

2-phenoxybenzoic acid (2243-42-7) → 1-isocyanato-2-phenoxy-benzene (59377-20-7)

Guidance literature:

With diphenylphosphoranyl azide; triethylamine; In toluene; at 95 ℃; for 0.333333h;

DOI:10.1248/cpb.46.1286

upstream raw materials:

phosgene

2-phenoxyaniline

N-(2-phenoxyphenyl)formamide

2-phenoxybenzoic acid

Downstream raw materials:

4-(2-phenoxyphenyl)semicarbazide

4-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-phenyloxyphenyl)piperazine-1-carboxamide

C₃₁H₂₅N₇O₂

Pip-Ala-AAsn-NHPh-O-Ph

Refernces

• 1、 Naito, Ryo,Takeuchi, Makoto,Morihira, Koichiro,Hayakawa, Masahiko,Ikeda, Ken,Shibanuma, Tadao,Isomura, Yasuo. "Selective muscarinic antagonists. II. Synthesis and antimuscarinic properties of biphenylylcarbamate derivatives". . p. 1286 - 1294. Retrieved 2007/10/03.
• 2、 Bermudez, Jose,Dabbs, Steven,King, Frank D.. "5-Hydroxytryptamine (5-HT3) Receptor Antagonists. 3. Ortho-Substituted Phenylureas". . p. 1932 - 1935. Retrieved 2007/10/02.