2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]acetonitrile

Base Information

• Chemical Name: 2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]acetonitrile
• CAS No.: 17969-48-1
• Molecular Formula: C11H7 Cl N2 S
• Molecular Weight: 234.709
• Hs Code.: 2934100090
• DSSTox Substance ID: DTXSID40352494
• Nikkaji Number: J1.752.509C
• Wikidata: Q82129668
• Mol file: 17969-48-1.mol

Synonyms:17969-48-1;2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile;2-(4-(4-Chlorophenyl)thiazol-2-yl)acetonitrile;[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile;MFCD00052875;2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]-acetonitrile;chlorophenylthiazolylacetonitrile;CDS1_000633;2-Thiazoleacetonitrile,4-(4-chlorophenyl)-;Maybridge1_002921;[4-(4-Chloro-phenyl)-thiazol-2-yl]-acetonitrile;DivK1c_001673;SCHEMBL2226546;HMS549M17;DTXSID40352494;CECOBIWITUICNO-UHFFFAOYSA-N;STK830364;AKOS000122240;AT38962;BB 0242708;CS-0307500;FT-0610872;EN300-01372;35-DIACETYL-246-TRIMETHYL-14-DIHYDR&;SR-01000395183;11T-0253;J-505853;SR-01000395183-1;Z48849060

Chemical Property of 2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]acetonitrile

Chemical Property:

• Vapor Pressure: 9.58E-07mmHg at 25°C
• Melting Point: 124-126°C
• Boiling Point: 404.2°Cat760mmHg
• Flash Point: 198.3°C
• PSA: 64.92000
• Density: 1.336g/cm³
• LogP: 3.52958
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 234.0018471
• Heavy Atom Count: 15
• Complexity: 255

Purity/Quality:

98%min ^*data from raw suppliers

2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]-acetonitrile >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Hazard Codes: Xn:Harmful
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=CSC(=N2)CC#N)Cl

Technology Process of 2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]acetonitrile

There total 2 articles about 2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]acetonitrile 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: 85.0%

Cyanothioacetamide (7357-70-2) + 4-chlorobenzoylmethyl bromide (536-38-9) → [4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile (17969-48-1)

Guidance literature:

With triethylamine; In ethanol; for 1h; Heating;

Reference yield: 82.6%

→ [4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile (17969-48-1)

Guidance literature:

Reference yield: 98.0%

2-azido-benzoic acid methyl ester (16714-23-1) + [4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile (17969-48-1) → C18H10ClN5OS (1228017-77-3)

Guidance literature:

With sodium methylate; In methanol; at 20 ℃;

DOI:10.1002/jhet.321

upstream raw materials:

Cyanothioacetamide

4-chlorobenzoylmethyl bromide

Downstream raw materials:

4-chloro-2-[4-(4-chloro-phenyl)-3H-thiazol-2-ylidene]-3-oxo-butyronitrile