Methyl 2-isothiocyanatobenzoate

Base Information

• Chemical Name: Methyl 2-isothiocyanatobenzoate
• CAS No.: 16024-82-1
• Molecular Formula: C9H7NO2S
• Molecular Weight: 193.226
• Hs Code.: 29291090
• European Community (EC) Number: 240-164-2
• DSSTox Substance ID: DTXSID70166844
• Nikkaji Number: J219.944K
• Mol file: 16024-82-1.mol

Synonyms:methyl 2-isothiocyanatobenzoate

Chemical Property of Methyl 2-isothiocyanatobenzoate

Chemical Property:

• Appearance/Colour: DARK RED TO BROWN LIQUID
• Vapor Pressure: 0.000321mmHg at 25°C
• Melting Point: 25 °C
• Refractive Index: 1.5354-1.5374
• Boiling Point: 320.3 °C at 760 mmHg
• Flash Point: 147.5 °C
• PSA: 70.75000
• Density: 1.16 g/cm³
• LogP: 2.20750
• Sensitive.: Moisture Sensitive
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 193.01974964
• Heavy Atom Count: 13
• Complexity: 236

Purity/Quality:

98% ^*data from raw suppliers

Methyl 2-Isothiocyanatobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 36/38-22-43
• Safety Statements: 37/39-26-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC=C1N=C=S

Technology Process of Methyl 2-isothiocyanatobenzoate

There total 2 articles about Methyl 2-isothiocyanatobenzoate 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: 93.0%

thiophosgene (463-71-8) + 2-carbomethoxyaniline (134-20-3) → methyl 2-isothiocyanatobenzoate (16024-82-1)

Guidance literature:

thiophosgene; With sodium hydrogencarbonate; In chloroform; water; at 20 ℃; for 0.666667h;

2-carbomethoxyaniline; In chloroform; water; at 20 ℃; for 8h;

DOI:10.3987/COM-15-S(T)12

Reference yield:

→ methyl 2-isothiocyanatobenzoate (16024-82-1)

Guidance literature:

DOI:10.1021/jo01057a518

Reference yield: 96.0%

methyl 2-isothiocyanatobenzoate (16024-82-1) → 2-thioxo-2,3-dihydro-1H-quinazolin-4-one (13906-09-7)

Guidance literature:

With pyridine; ammonia; In toluene; at -34 - 20 ℃; for 1h; under 1500.15 Torr; Inert atmosphere; Sealed tube;

DOI:10.3987/COM-15-S(T)12

upstream raw materials:

thiophosgene

2-carbomethoxyaniline

Downstream raw materials:

2-ethoxythiocarbonylamino-benzoic acid methyl ester

2,3-dihydro-3-(2,5-dihydro-2,3-dimethyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)-2-thioxoquinazolin-4(1H)-one

2-carbomethoxyaniline

C₁₆H₁₅N₃O₃S