4-(Heptyloxy)phenyl isocyanate

Base Information

• Chemical Name: 4-(Heptyloxy)phenyl isocyanate
• CAS No.: 55792-37-5
• Molecular Formula: C14H19NO2
• Molecular Weight: 233.31
• Hs Code.: 2929109000
• European Community (EC) Number: 620-897-8
• DSSTox Substance ID: DTXSID60369882
• Mol file: 55792-37-5.mol

Synonyms:4-(Heptyloxy)phenyl isocyanate;55792-37-5;1-heptoxy-4-isocyanatobenzene;4-(HeptYl-Oxy)Phenyl Isocyanate;1-(heptyloxy)-4-isocyanatobenzene;MFCD00673053;1-heptoxy-4-isocyanato-benzene;SCHEMBL1020538;DTXSID60369882;KJMZSDMQWFWLCX-UHFFFAOYSA-N;GEO-01476;AKOS005254525;FT-0616780;A830808;W-200434

Chemical Property of 4-(Heptyloxy)phenyl isocyanate

Chemical Property:

• Vapor Pressure: 0.000246mmHg at 25°C
• Refractive Index: n20/D 1.511(lit.)
• Boiling Point: 108 °C0.2 mm Hg(lit.)
• Flash Point: >230 °F
• PSA: 38.66000
• Density: 1.007 g/mL at 25 °C(lit.)
• LogP: 4.00310
• XLogP3: 5.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 233.141578849
• Heavy Atom Count: 17
• Complexity: 228

Purity/Quality:

98%min ^*data from raw suppliers

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

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCOC1=CC=C(C=C1)N=C=O

Technology Process of 4-(Heptyloxy)phenyl isocyanate

There total 1 articles about 4-(Heptyloxy)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:

4-heptyloxybenzoic acid (15872-42-1) → 1-(heptyloxy)-4-isocyanatobenzene (55792-37-5)

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

Reference yield: 82.0%

2,2′-(pyridine-2,6-diylbis(ethyne-2,1-diyl))bis(4-tert-butylaniline) (1003935-59-8) + 1-(heptyloxy)-4-isocyanatobenzene (55792-37-5) → C57H69N5O4 (1155702-60-5)

Guidance literature:

In toluene; Inert atmosphere;

DOI:10.1039/b901643k

Reference yield: 55.0%

1-(heptyloxy)-4-isocyanatobenzene (55792-37-5) + Emeriamine (98063-21-9,125377-87-9) → (R)-4-trimethylammonium-3-[[4-(heptyloxy)phenyl]carbamoyl]aminobutyrate

Guidance literature:

In methanol; at 5 - 20 ℃; for 48h;

upstream raw materials:

4-heptyloxybenzoic acid

Downstream raw materials:

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

C₅₇H₆₉N₅O₄

C₃₂H₃₉N₃O₅

Refernces