ISOTHIOCYANIC ACID, m-PHENYLENE ESTER

Base Information

• Chemical Name: ISOTHIOCYANIC ACID, m-PHENYLENE ESTER
• CAS No.: 3125-77-7
• Deprecated CAS: 119305-43-0
• Molecular Formula: C8H4 N2 S2
• Molecular Weight: 192.265
• Hs Code.: 2930909090
• European Community (EC) Number: 622-426-1
• NSC Number: 511743
• UNII: 86M48KVG07
• DSSTox Substance ID: DTXSID90185178
• Nikkaji Number: J41.506E
• ChEMBL ID: CHEMBL3754345
• Mol file: 3125-77-7.mol

Synonyms:3125-77-7;1,3-Phenylene diisothiocyanate;1,3-diisothiocyanatobenzene;ISOTHIOCYANIC ACID, m-PHENYLENE ESTER;m-Phenylenediisothiocyanate;Benzene, 1,3-diisothiocyanato-;NSC 511743;BRN 2090352;1,3-phenylenediisothiocyanate;86M48KVG07;NSC-511743;WLN: SCNR CNCS;m-phenylene diisothiocyanate;Benzene,3-diisothiocyanato-;SCHEMBL483888;UNII-86M48KVG07;CHEMBL3754345;DTXSID90185178;NSC511743;1,3-Phenylene diisothiocyanate, 97%;AKOS015898416;AB89859;LS-86439;M-ISOTHIOCYANATOPHENYL ISOTHIOCYANATE;1 3-PHENYLENE DIISOTHIOCYANATE 97;J-018302

Chemical Property of ISOTHIOCYANIC ACID, m-PHENYLENE ESTER

Chemical Property:

• Vapor Pressure: 5.12E-05mmHg at 25°C
• Melting Point: 56 °C (dec.)(lit.)
• Refractive Index: 1.6000 (estimate)
• Boiling Point: 358.8°Cat760mmHg
• Flash Point: 180.8°C
• PSA: 88.90000
• Density: 1.2g/cm³
• LogP: 3.15520
• Storage Temp.: 2-8°C
• Water Solubility.: 3.845mg/L(25 oC)
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 191.98159048
• Heavy Atom Count: 12
• Complexity: 215

Purity/Quality:

98% ^*data from raw suppliers

1,3-Phenylene diisothiocyanate 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-36/37/38-42
• Safety Statements: 22-26-36/37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of ISOTHIOCYANIC ACID, m-PHENYLENE ESTER

There total 11 articles about ISOTHIOCYANIC ACID, m-PHENYLENE ESTER 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: 91.3%

carbon disulfide (75-15-0,12122-00-8) + m-phenylenediamine (108-45-2,64554-26-3,76583-20-5) → 1,3-diisothiocyanatobenzene (3125-77-7,119305-43-0)

Guidance literature:

carbon disulfide; m-phenylenediamine; With potassium carbonate; In dichloromethane; water; at 0 - 10 ℃; for 1h;

With 1,3,5-trichloro-2,4,6-triazine; In dichloromethane; at 0 - 10 ℃; for 0.5h;

Reference yield: 87.0%

m-phenylenediamine (108-45-2,64554-26-3,76583-20-5) + 1,1'-Thiocarbonyldi-2(1H)-pyridone (102368-13-8) → 1,3-diisothiocyanatobenzene (3125-77-7,119305-43-0)

Guidance literature:

In dichloromethane; at 20 ℃;

DOI:10.1002/1099-0690(200011)2000:22<3787::aid-ejoc3787>3.0.co;2-0

Reference yield: 82.0%

N,N'-(1,3-Phenylene)bis(methyldithiocarbamate) (19972-68-0) → 1,3-diisothiocyanatobenzene (3125-77-7,119305-43-0)

Guidance literature:

With ammonium hydroxide; mercury(II) oxide; In N,N-dimethyl-formamide; at 40 ℃; for 4h;

upstream raw materials:

thiophosgene

m-phenylenediamine dihydrochloride

carbon disulfide

m-phenylenediamine

Downstream raw materials:

N,N'-m-phenylene-bis-thiocarbamic acid O,O'-diethyl ester

1,3-phenylenebisthiourea

N,N'-(1,3-phenylene)bis(4-methoxybenzothioamide)

N,N′-(1,3-phenylene)bis(hydrazinecarbothioamide)

Refernces

• 1、 Janczewski, ?ukasz,Gajda, Anna,Gajda, Tadeusz. "Direct, Microwave-Assisted Synthesis of Isothiocyanates". . p. 2528 - 2532. Retrieved 2019/04/03.
• 2、 -. "A sulfur key Lian Niao multifunctional synergistic antioxidant stabilizer preparation method". Paragraph 0063; 0064; 0065; 0066; 0067. . Retrieved 2017/05/12.