3,5-Dimethylphenyl isothiocyanate

Base Information

• Chemical Name: 3,5-Dimethylphenyl isothiocyanate
• CAS No.: 40046-30-8
• Molecular Formula: C9H9NS
• Molecular Weight: 163.243
• Hs Code.: 2930909090
• European Community (EC) Number: 671-053-0
• DSSTox Substance ID: DTXSID30193111
• Nikkaji Number: J410.658J
• Mol file: 40046-30-8.mol

Synonyms:3,5-Dimethylphenyl isothiocyanate;40046-30-8;1-Isothiocyanato-3,5-dimethylbenzene;3,5-dimethylphenylisothiocyanate;MFCD00041082;3,5-Xylyl isothiocyanate;SCHEMBL1020699;DTXSID30193111;STL299666;1-isothiocyanato-3,5-dimethyl-benzene;AKOS001027769;1-Isothiocyanato-3,5-dimethylbenzene #;D4944;FT-0614692;FT-0614699;Isothiocyanic Acid 3,5-Dimethylphenyl Ester;EN300-01238;H11297;A824869;J-802106

Chemical Property of 3,5-Dimethylphenyl isothiocyanate

Chemical Property:

• Appearance/Colour: clear pale yellow liquid
• Vapor Pressure: 0.00582mmHg at 25°C
• Refractive Index: 1.6190
• Boiling Point: 282.2 °C at 760 mmHg
• Flash Point: 127.3 °C
• PSA: 44.45000
• Density: 1.01 g/cm³
• LogP: 3.03770
• Sensitive.: Moisture Sensitive
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 163.04557046
• Heavy Atom Count: 11
• Complexity: 162

Purity/Quality:

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

3,5-Dimethylphenyl Isothiocyanate ^*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
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)N=C=S)C

Technology Process of 3,5-Dimethylphenyl isothiocyanate

There total 6 articles about 3,5-Dimethylphenyl 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: 98.0%

o-phenyl (3,5-dimethylphenyl)carbamothioate (1449510-29-5) → 3,5-dimethylphenyl isothiocyanate (40046-30-8)

Guidance literature:

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

DOI:10.1055/s-0033-1338744

Reference yield: 92.0%

3,5-dimethylaminoaniline (108-69-0) + phenylcarbonochloridothioate (1005-56-7) → 3,5-dimethylphenyl isothiocyanate (40046-30-8)

Guidance literature:

With sodium hydroxide; In dichloromethane; at 0 - 20 ℃; for 25h;

DOI:10.1055/s-0033-1338744

Reference yield: 85.0%

carbon disulfide (75-15-0,12122-00-8) + 3,5-dimethylaminoaniline (108-69-0) → 3,5-dimethylphenyl isothiocyanate (40046-30-8)

Guidance literature:

carbon disulfide; 3,5-dimethylaminoaniline; 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

upstream raw materials:

thiophosgene

3,5-dimethylaminoaniline

phenylcarbonochloridothioate

o-phenyl (3,5-dimethylphenyl)carbamothioate

Downstream raw materials:

2-cyano-2-(3,5-dimethyl-phenylthiocarbamoyl)-acetamide

(3-benzylsulfanyl-[1,2,4]thiadiazol-5-yl)-(3,5-dimethyl-phenyl)-amine

2-benzyl-1-[(3,5-dimethyl-phenyl)-thiocarbamoyl]-isothiourea

1-(3-Dimethylamino-propyl)-3-(3,5-dimethyl-phenyl)-thiourea

Refernces

• 1、 An, Zhenyu,Liu, Yafeng,Ren, Yi,Wang, Ting,Yan, Rulong. "A catalyst-free method for the synthesis of 1,4,2-dithiazoles from isothiocyanates and hydroxylamine triflic acid salts". supporting information. p. 6206 - 6209. Retrieved 2021/07/28.
• 2、 Cheng, Minghui,Meng, Xin,Tang, Haikang,Xu, Wenqing,Yang, Fujun,Zhang, Yuan. "Design, synthesis, and biological evaluation of novel substituted thiourea derivatives as potential anticancer agents for NSCLC by blocking K-Ras protein-effectors interactions". . p. 344 - 353. Retrieved 2019/12/30.