3-Methoxyphenyl isothiocyanate

Base Information

• Chemical Name: 3-Methoxyphenyl isothiocyanate
• CAS No.: 3125-64-2
• Molecular Formula: C8H7NOS
• Molecular Weight: 165.216
• Hs Code.: 29309090
• European Community (EC) Number: 627-888-8
• DSSTox Substance ID: DTXSID10185175
• Nikkaji Number: J265.500D
• Mol file: 3125-64-2.mol

Synonyms:3-Methoxyphenyl isothiocyanate;3125-64-2;1-Isothiocyanato-3-methoxybenzene;3-Methoxyphenylisothiocyanate;1-isothiocyanato-3-methoxy-benzene;m-Anisyl isothiocyanate;SCHEMBL23558;m-methoxyphenyl isothiocyanate;(3-methoxyphenyl)isothiocyanate;3-methoxy phenyl isothiocyanate;3-methoxy-phenyl isothiocyanate;DTXSID10185175;HMS1782D20;1-Isothiocyanato-3-methoxybenzene #;3-Methoxyphenyl isothiocyanate, 98%;BBL027946;MFCD00040335;STK397327;AKOS000212242;FS-3917;FT-0613789;EN300-17187;D95713;A820771;J-802116;Z56899053;3-Methoxyphenyl Isothiocyanate

Chemical Property of 3-Methoxyphenyl isothiocyanate

Chemical Property:

• Appearance/Colour: clear yellow liquid
• Refractive Index: n20/D 1.64(lit.)
• Boiling Point: 280.5 °C at 760 mmHg
• Flash Point: 123.4 °C
• PSA: 53.68000
• Density: 1.08 g/cm³
• LogP: 2.42950
• Sensitive.: Moisture Sensitive
• Water Solubility.: 44.61mg/L(25 oC)
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 165.02483502
• Heavy Atom Count: 11
• Complexity: 166

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-isothiocyanato-3-methoxybenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-43
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC1=CC=CC(=C1)N=C=S
• Uses: 3-Methoxyphenyl isothiocyanate may be used in the synthesis of the following:2-[(3-methoxyphenyl)amino]naphtho[2,1-b]furo-5H-[3,2-d][1,3,4]thiadiazolo[3,2-a]pyrimidin-5-oneN-2 pyridyl-N′-3-methoxyphenylthioureasacylthiosemicarbazides

Technology Process of 3-Methoxyphenyl isothiocyanate

There total 16 articles about 3-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: 97.0%

o-phenyl (3-methoxyphenyl)carbamothioate (279241-90-6) → 3-methoxyphenyl isothiocyanate (3125-64-2)

Guidance literature:

With sodium hydroxide; In dichloromethane; at 20 ℃; for 1h;

DOI:10.1055/s-0033-1338744

Reference yield: 95.0%

carbon disulfide (75-15-0,12122-00-8) + m-Anisidine (536-90-3,918666-97-4) → 3-methoxyphenyl isothiocyanate (3125-64-2)

Guidance literature:

carbon disulfide; m-Anisidine; In water; ethyl acetate; at 30 ℃; for 1h;

With copper(ll) sulfate pentahydrate; In water; ethyl acetate; at 30 ℃; for 1h;

DOI:10.1039/d1ob00938a

Reference yield: 92.0%

3-Methoxy-formanilid (27153-17-9) → 3-methoxyphenyl isothiocyanate (3125-64-2)

Guidance literature:

With bis(trichloromethyl) carbonate; sulfur; triethylamine; selenium; In dichloromethane; for 5.5h; Heating;

DOI:10.1080/00304940409355967

upstream raw materials:

thiophosgene

m-Anisidine

m-anisidine hydrochloride

3-Methoxy-formanilid

Downstream raw materials:

N¹-ethyl-N²-(3-methoxyphenyl)thiourea

C₈H₅NOCl₄

(1R,2R,3S,5R)-1-(3-ethoxycarbonyl-6,6-dimethyl-bicyclo[3.1.1]heptan-2-yl)-3-(3-methoxyphenyl)-thiourea

2-isopropylsulfonyl-3-(3-methoxyphenylamino)-3-methylsulfanyl-2-propenenitrile

Refernces

• 1、 Chao, Gao,Dai, Honglin,Ke, Yu,Li, Erdong,Lihong, Shan,Liu, Hongmin,Liu, Limin,Si, Xiaojie,Wang, Zhengjie,Yang, Zhang,Zhang, Luye,Zhang, Qiurong,Zheng, Jiaxin. "Design, synthesis and biological evaluation of novel 2,4-disubstituted quinazoline derivatives targeting H1975 cells via EGFR-PI3K signaling pathway". . . Retrieved 2021/07/28.
• 2、 Li, Hang,Liu, Xinyun,Yin, Xiaogang. "NaOH-promoted one-pot aryl isothiocyanate synthesis under mild benchtop conditions". supporting information. p. 839 - 844. Retrieved 2021/05/27.