Isothiocyanic acid

Base Information

• Chemical Name: Isothiocyanic acid
• CAS No.: 3129-90-6
• Molecular Formula: CH N S
• Molecular Weight: 59.0916
• Hs Code.: 2930909090
• NSC Number: 26210
• DSSTox Substance ID: DTXSID00185205
• Nikkaji Number: J4.454G
• Wikidata: Q2823274
• Metabolomics Workbench ID: 53955
• ChEMBL ID: CHEMBL1161685
• Mol file: 3129-90-6.mol

Synonyms:isothiocyanate;isothiocyanic acid

Chemical Property of Isothiocyanic acid

Chemical Property:

• Vapor Pressure: 2700mmHg at 25°C
• Refractive Index: 1.4640 (estimate)
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 55.94000
• Density: 1.12g/cm³
• LogP: 0.76770
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 58.98297021
• Heavy Atom Count: 3
• Complexity: 27.8

Purity/Quality:

99% ^*data from raw suppliers

ISOTHIOCYANIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(=N)=S

Technology Process of Isothiocyanic acid

There total 5 articles about Isothiocyanic acid 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:

bromocyane (506-68-3) + thiourea (17356-08-0) → CYANAMID (420-04-2) + isothiocyanic acid (3129-90-6) + hydrogen bromide (10035-10-6,12258-64-9)

Guidance literature:

With sodium hydrogencarbonate; In water;

DOI:10.1039/CT9130300974

Reference yield:

carbon oxide sulfide (463-58-1) + amide → isocyanic acid (75-13-8) + H2NS- (81649-96-9) + isothiocyanic acid (3129-90-6) + Thiocyanate (302-04-5,1111-68-8,37223-05-5,62476-95-3,69924-38-5,81210-01-7,60168-45-8) + cyanate (71000-82-3)

Guidance literature:

In neat (no solvent, gas phase); byproducts: H2S, HS(1-), OH(1-); in flowing afterglow system at 298 K, at 0,3-0.4 torr and 140-190 cm3/s He; further byproducts: CO, H2O; Kinetics;

DOI:10.1021/j150651a031

Reference yield:

3-phenylisoxazolo<5,4-d>pyrimidine-4(5H)-thione → carbon disulfide (75-15-0,12122-00-8) + isothiocyanic acid (3129-90-6) + phenyliminopropadienone (145355-48-2)

Guidance literature:

FVP;

upstream raw materials:

carbon disulfide

bromine

silver thiocyanate

carbon oxide sulfide

Downstream raw materials:

C₁₆H₁₃ClN₆S₂

2,6-dicyclohexyl-2,4,6,8-tetraazabicyclo[3.3.0]octane-3,7-dione

2-Mercapto-1-methylimidazole

hydrogen cyanide

Refernces

• 1、 Jemson, H. M.,Lewis-Bevan, W.,Gerry, M. C. L.. "The microwave spectrum and structure of bromine thiocyanate, BrSCN". . p. 2478 - 2488. Retrieved 2007/10/02.