5-Chloro-2-methoxyphenyl isothiocyanate

Base Information

• Chemical Name: 5-Chloro-2-methoxyphenyl isothiocyanate
• CAS No.: 63429-99-2
• Molecular Formula: C8H6ClNOS
• Molecular Weight: 199.661
• Hs Code.: 2930909090
• European Community (EC) Number: 671-004-3
• Nikkaji Number: J267.394K
• Wikidata: Q106902803
• Mol file: 63429-99-2.mol

Synonyms:5-Chloro-2-methoxyphenyl isothiocyanate;63429-99-2;4-chloro-2-isothiocyanato-1-methoxybenzene;4-chloro-2-isothiocyanato-1-methoxy-benzene;5-Chloro-2-methoxyphenylisothiocyanate;Benzene,4-chloro-2-isothiocyanato-1-methoxy-;4-chloranyl-2-isothiocyanato-1-methoxy-benzene;2-Methoxy-5-chlorophenyl isothiocyanate;SCHEMBL945783;WGLDKQQXEWPFAR-UHFFFAOYSA-N;BBL027964;MFCD00041073;STK801412;AKOS000212349;5-chloro-2-methoxyphenyl-isothiocyanate;BP-11153;VS-08632;FT-0620262;FT-0620264;EN300-177638;F20920;A834374;A834473;5-Chloro-2-methoxyphenyl isothiocyanate, AldrichCPR;J-802150;2-(HYDROXYAMINO)-2-METHYL-1-PHENYLPROPAN-1-ONEHYDROCHLORIDE

Chemical Property of 5-Chloro-2-methoxyphenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.000488mmHg at 25°C
• Melting Point: 56-59 °C
• Refractive Index: 1.572
• Boiling Point: 323.6 °C at 760 mmHg
• Flash Point: 149.5 °C
• PSA: 53.68000
• Density: 1.23 g/cm³
• LogP: 3.08290
• Sensitive.: Moisture Sensitive
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 198.9858627
• Heavy Atom Count: 12
• Complexity: 194

Purity/Quality:

97% ^*data from raw suppliers

4-chloro-2-isothiocyanato-1-methoxybenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Hazard Codes: Xn:Harmful
• Statements: 20/21/22-36/37/38-43
• Safety Statements: 26-36/37/39-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)Cl)N=C=S

Technology Process of 5-Chloro-2-methoxyphenyl isothiocyanate

There total 2 articles about 5-Chloro-2-methoxyphenyl 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: 75.0%

thiophosgene (463-71-8) + 5-chloro-2-methoxyaniline (95-03-4) → ethyl 4-cloro-2-isothiocyanato-1-methoxybenzoate (63429-99-2)

Guidance literature:

With triethylamine; In tetrahydrofuran; for 0.333333h;

Reference yield:

→ ethyl 4-cloro-2-isothiocyanato-1-methoxybenzoate (63429-99-2)

Guidance literature:

N,N'-Bis-<5-chlor-2-methoxy-phenyl>-thioharnstoff, Acetanhydrid;

DOI:10.1021/jm00340a028

Reference yield: 97.0%

ethyl 4-cloro-2-isothiocyanato-1-methoxybenzoate (63429-99-2) → 4-(5-chloro-2-methoxyphenyl)-3-thiosemicarbazide (1039924-36-1)

Guidance literature:

With hydrazine hydrate; In isopropyl alcohol; at 20 ℃; for 3h; Inert atmosphere;

DOI:10.1016/j.ejmech.2014.05.044

upstream raw materials:

thiophosgene

5-chloro-2-methoxyaniline

Downstream raw materials:

(2-methoxy-5-chlorophenyl)-2-thiourea

N-[2-methoxy-5-chlorophenyl]-3-hydroxy-2-naphthalene carboxamide

C₁₆H₁₇ClN₆OS₂

2-[3-(5-chloro-2-methoxyphenyl)-thioureido]-acetamide