4-Benzyloxyphenyl isothiocyanate

Base Information

• Chemical Name: 4-Benzyloxyphenyl isothiocyanate
• CAS No.: 139768-71-1
• Molecular Formula: C14H11NOS
• Molecular Weight: 241.313
• Hs Code.: 2930909090
• European Community (EC) Number: 671-014-8
• DSSTox Substance ID: DTXSID60370756
• Mol file: 139768-71-1.mol

Synonyms:4-Benzyloxyphenyl isothiocyanate;139768-71-1;1-isothiocyanato-4-phenylmethoxybenzene;1-(benzyloxy)-4-isothiocyanatobenzene;4-BENZYLOXYPHENylisoTHIOCYANATE;Benzene,1-isothiocyanato-4-(phenylmethoxy)-;Benzene, 1-isothiocyanato-4-(phenylmethoxy)-;SCHEMBL1022419;DTXSID60370756;4-phenylmethoxyphenylisothiocyanate;MFCD00041095;4-(phenylmethoxy)phenyl isothiocyanate;AKOS005198744;1-isothiocyanato-4-phenylmethoxy-benzene;AS-80298;1-((4-isothiocyanatophenoxy)methyl)benzene;FT-0617670;A807586

Chemical Property of 4-Benzyloxyphenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 5E-06mmHg at 25°C
• Melting Point: 62 °C
• Refractive Index: 1.582
• Boiling Point: 392.9 °C at 760 mmHg
• Flash Point: 191.4 °C
• PSA: 53.68000
• Density: 1.09 g/cm³
• LogP: 3.99990
• Sensitive.: Moisture Sensitive
• Water Solubility.: Hydrolyzes in water.
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 241.05613515
• Heavy Atom Count: 17
• Complexity: 261

Purity/Quality:

97% ^*data from raw suppliers

4-BenzyloxyphenylIsothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 43
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)COC2=CC=C(C=C2)N=C=S
• Uses: It is an active pharmaceutical intermediate.

Technology Process of 4-Benzyloxyphenyl isothiocyanate

There total 9 articles about 4-Benzyloxyphenyl isothiocyanate 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: 96.0%

thiophosgene (463-71-8) + 4-benzyloxyaniline hydrochloride (51388-20-6) → 4-benzyloxyphenyl isothiocyanate (139768-71-1)

Guidance literature:

With triethylamine; In ethyl acetate; at 20 ℃; for 24h;

DOI:10.1039/b506404j

Reference yield:

C14H13NOS2*C6H12N2 → 4-benzyloxyphenyl isothiocyanate (139768-71-1)

Guidance literature:

With bis(trichloromethyl) carbonate; In chloroform; at 0 - 20 ℃;

DOI:10.3390/molecules24152780

Reference yield:

thiophosgene (463-71-8) + p-benzyloxyaniline (6373-46-2) → 4-benzyloxyphenyl isothiocyanate (139768-71-1)

Guidance literature:

With calcium carbonate; In dichloromethane; water;

upstream raw materials:

carbon disulfide

p-benzyloxyaniline

thiophosgene

4-benzyloxyaniline hydrochloride

Downstream raw materials:

N-(5'-deoxy-α-thymidin-5'-yl)-N'-(4-benzyloxyphenyl)thiourea

C₅₄H₈₈N₄O₁₃S

N-Cyano-N'-(4-phenylmethoxyphenyl)thiourea

N-(4-benzyloxyphenyl)-N'-(3-methylbutyl)thiourea

Refernces

• 1、 Knaggs, Sarah,Malkin, Hugh,Osborn, Helen M.I.,Williams, Nana Aba O.,Yaqoob, Parveen. "New prodrugs derived from 6-aminodopamine and 4-aminophenol as candidates for melanocyte-directed enzyme prodrug therapy (MDEPT)". . p. 4002 - 4010. Retrieved 2007/10/03.
• 2、 -. "Biphenyl-substituted guanidine derivatives useful as hypoglycaemic agents". . . Retrieved 2008/06/13.