5-Chloro-2-methoxyphenyl isocyanate

Base Information

• Chemical Name: 5-Chloro-2-methoxyphenyl isocyanate
• CAS No.: 55440-54-5
• Molecular Formula: C8H6ClNO2
• Molecular Weight: 183.594
• Hs Code.: 2929109000
• European Community (EC) Number: 625-561-4
• DSSTox Substance ID: DTXSID30970782
• Nikkaji Number: J267.359B
• Mol file: 55440-54-5.mol

Synonyms:5-Chloro-2-methoxyphenyl isocyanate;55440-54-5;4-Chloro-2-isocyanato-1-methoxybenzene;Benzene, 4-chloro-2-isocyanato-1-methoxy-;5-Chloro-2-methoxyphenylisocyanate;SCHEMBL168350;DTXSID30970782;2-methoxy-5-chlorophenyl isocyanate;3-chloro-6-methoxyphenyl isocyanate;BBL037656;MFCD00013860;STK502556;2-Methoxy-5-chloro phenyl isocyanate;5-chloro-2-methoxy phenyl isocyanate;AKOS000176635;4-Chloro-2-isocyanato-1-methoxy-benzene;4-Chloro-2-isocyanato-1-methoxybenzene #;5-Chloro-2-methoxyphenyl isocyanate, 98%;4-chloranyl-2-isocyanato-1-methoxy-benzene;FT-0620263;EN300-146944;A830644;F2160-0023

Chemical Property of 5-Chloro-2-methoxyphenyl isocyanate

Chemical Property:

• Appearance/Colour: White Solid
• Vapor Pressure: 0.00633mmHg at 25°C
• Melting Point: 58-61 °C(lit.)
• Refractive Index: 1.534
• Boiling Point: 271.7 °C at 760 mmHg
• Flash Point: 118.1 °C
• PSA: 38.66000
• Density: 1.22 g/cm³
• LogP: 2.31590
• Sensitive.: Moisture Sensitive/Lachrymatory
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 183.0087061
• Heavy Atom Count: 12
• Complexity: 192

Purity/Quality:

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

4-chloro-2-isocyanato-1-methoxybenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn,T,C,Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)Cl)N=C=O

Technology Process of 5-Chloro-2-methoxyphenyl isocyanate

There total 5 articles about 5-Chloro-2-methoxyphenyl 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: 85.0%

phosgene (75-44-5) + 5-chloro-2-methoxyaniline (95-03-4) → 5-chloro-2-methoxyphenyl isocyanate (55440-54-5)

Guidance literature:

In toluene; for 4h; Ambient temperature;

DOI:10.1021/jm00020a012

Reference yield:

C8H6ClN3O2 (1152958-89-8) → 5-chloro-2-methoxyphenyl isocyanate (55440-54-5)

Guidance literature:

In toluene; at 110 ℃; for 1h;

Reference yield:

2-methoxy-5-chlorobenzoyl chloride (29568-33-0) → 5-chloro-2-methoxyphenyl isocyanate (55440-54-5)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium azide / water / 2 h / 20 °C / Inert atmosphere

2: toluene / 1 h / 110 °C

With sodium azide; In water; toluene;

upstream raw materials:

phosgene

5-chloro-2-methoxyaniline

2-methoxy-5-chlorobenzoyl chloride

5-chloro-2-methoxybenzoic acid

Downstream raw materials:

1-Benzyl-1-butyl-3-(5-chloro-2-methoxy-phenyl)-urea

C₁₇H₂₁ClN₄O₂

N-(5-chloro-2-methoxyphenyl)urea

Refernces

• 1、 -. "5,6-BICYCLIC HETEROARYL-CONTAINING UREA COMPOUNDS AS KINASE INHIBITORS". . . Retrieved 2011/04/14.