ISOTHIOCYANIC ACID, (p-CETOXYPHENYL) ESTER

Base Information

• Chemical Name: ISOTHIOCYANIC ACID, (p-CETOXYPHENYL) ESTER
• CAS No.: 6637-40-7
• Molecular Formula: C₂₃H₃₇NOS
• Molecular Weight: 375.619
• Hs Code.: 2930909090
• NSC Number: 52110
• DSSTox Substance ID: DTXSID70216595
• Nikkaji Number: J41.139F
• Mol file: 6637-40-7.mol

Synonyms:6637-40-7;p-Cetoxyphenylisothiocyanate;ISOTHIOCYANIC ACID, (p-CETOXYPHENYL) ESTER;Benzene, 1-(hexadecyloxy)-4-isothiocyanato-;NSC 52110;BRN 3425268;3-13-00-01130 (Beilstein Handbook Reference);1-hexadecoxy-4-isothiocyanatobenzene;WLN: SCNR DO16;NSC52110;C23H37NOS;(p-Cetoxyphenyl)isothiocyanate;DTXSID70216595;C23-H37-N-O-S;NSC-52110;LS-86395

Chemical Property of ISOTHIOCYANIC ACID, (p-CETOXYPHENYL) ESTER

Chemical Property:

• Vapor Pressure: 4.6E-09mmHg at 25°C
• Boiling Point: 484.3°Cat760mmHg
• Flash Point: 246.7°C
• PSA: 53.68000
• Density: 0.95g/cm³
• LogP: 8.28100
• XLogP3: 11.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 17
• Exact Mass: 375.25958598
• Heavy Atom Count: 26
• Complexity: 346

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)N=C=S

Technology Process of ISOTHIOCYANIC ACID, (p-CETOXYPHENYL) ESTER

There total 1 articles about ISOTHIOCYANIC ACID, (p-CETOXYPHENYL) ESTER 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:

phosgene (75-44-5) + 4-hexadecyloxy-aniline; hydrochloride → 4-hexadecyloxy-phenyl isocyanate (6637-40-7)

Guidance literature:

With toluene; at 110 ℃;

Reference yield:

4-hexadecyloxy-phenyl isocyanate (6637-40-7) → (4-hexadecyloxy-phenyl)-thiourea (95564-74-2)

Guidance literature:

With ammonia; toluene; at 80 ℃;

Reference yield:

4-hexadecyloxy-phenyl isocyanate (6637-40-7) + aniline (62-53-3) → N-(4-hexadecyloxy-phenyl)-N'-phenyl-urea

Guidance literature:

upstream raw materials:

phosgene

Downstream raw materials:

(4-hexadecyloxy-phenyl)-thiourea

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