4-(Octyloxy)phenyl isocyanate

Base Information

• Chemical Name: 4-(Octyloxy)phenyl isocyanate
• CAS No.: 32223-72-6
• Molecular Formula: C15H21NO2
• Molecular Weight: 247.337
• Hs Code.: 2929109000
• DSSTox Substance ID: DTXSID60377725
• Nikkaji Number: J2.466.180F
• Mol file: 32223-72-6.mol

Synonyms:4-(Octyloxy)phenyl isocyanate;32223-72-6;1-isocyanato-4-octoxybenzene;4-octyloxyphenyl isocyanate;1-isocyanato-4-(octyloxy)benzene;MFCD04116375;4-(octyloxy)phenylisocyanate;1-isocyanato-4-octoxy-benzene;SCHEMBL7777016;DTXSID60377725;ZCVRGEOUWLLVTD-UHFFFAOYSA-N;GEO-02065;AKOS005255133;FT-0616841;A821204;W-200300

Chemical Property of 4-(Octyloxy)phenyl isocyanate

Chemical Property:

• Vapor Pressure: 8.71E-05mmHg at 25°C
• Boiling Point: 340.2oC at 760 mmHg
• Flash Point: 128.2oC
• PSA: 38.66000
• Density: 0.97g/cm3
• LogP: 4.39320
• XLogP3: 6.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 247.157228913
• Heavy Atom Count: 18
• Complexity: 241

Purity/Quality:

98%min ^*data from raw suppliers

4-(OCTYLOXY)PHENYL ISOCYANATE 95.00% ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCOC1=CC=C(C=C1)N=C=O

Technology Process of 4-(Octyloxy)phenyl isocyanate

There total 4 articles about 4-(Octyloxy)phenyl 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: 84.0%

phosgene (75-44-5) + 4-octyloxyaniline (39905-45-8) → 4-(octyloxy)phenyl isocyanate (32223-72-6)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; at 0 ℃; for 0.5h;

DOI:10.1002/chem.200701897

Reference yield: 74.0%

bis(trichloromethyl) carbonate (32315-10-9) + 4-octyloxyaniline (39905-45-8) → 4-(octyloxy)phenyl isocyanate (32223-72-6)

Guidance literature:

With triethylamine; In benzene; for 4h; Heating;

DOI:10.1080/00397910601055156

Reference yield:

p-octyloxybenzoic acid (2493-84-7) → 4-(octyloxy)phenyl isocyanate (32223-72-6)

Guidance literature:

With diphenyl phosphoryl azide; triethylamine; In toluene; at 20 - 105 ℃; for 1.16667h; Inert atmosphere;

DOI:10.1016/j.bmcl.2009.11.080

upstream raw materials:

bis(trichloromethyl) carbonate

4-octyloxyaniline

phosgene

p-octyloxybenzoic acid

Downstream raw materials:

N-(1-deoxy-D-glucitol-1-yl)-N'-(4-octyloxyphenyl)urea

N-(1-deoxy-D-glucitol-1-yl)-N-methyl-N'-(4-octyloxyphenyl)urea

N-[tris(hydroxymethyl)methyl]-N'-(4-octyloxyphenyl)urea

(4-Octyloxy-phenyl)-carbamic acid 2-morpholin-4-yl-ethyl ester; hydrochloride

Refernces

• 1、 Avalos, Martin,Babiano, Reyes,Cintas, Pedro,Gomez-Carretero, Antonio,Jimenez, Jose L.,Lozano, Marina,Ortiz, Angel L.,Palacios, Juan C.,Pinazo, Aurora. "A family of hydrogels based on ureido-linked aminopolyol-derived amphiphiles and bolaamphiphiles: Synthesis, gelation under thermal and sonochemical stimuli, and mesomorphic characterization". experimental part. p. 5656 - 5669. Retrieved 2009/06/05.
• 2、 Borovansky,Hartl,Kopacova. "Study of local anesthetics. 38. Diethylaminoethyl esters of alkoxycarbanilic acids". . p. 10 - 14. Retrieved 2007/10/06.