2,6-Dimethylphenyl isothiocyanate

• CAS: 19241-16-8
• Catalog Number: ACM19241168
• Category: Solvents
• Molecular Weight: 163.24
• Molecular Formula: C9H9NS
• Synonyms: 1-isothiocyanato-2,6-dimethyl-benzene; Benzene,2-isothiocyanato-1,3-dimethyl
• IUPAC Name: 2-isothiocyanato-1,3-dimethylbenzene
• Canonical SMILES: CC1=CC=CC(C)=C1N=C=S
• InChI Key: UULUECCNPPJFBU-UHFFFAOYSA-N
• Boiling Point: 267.0±29.0 °C at 760 mmHg
• Flash Point: 116.7±32.1 °C
• Density: 1.0±0.1 g/cm³
• Application: 2,6-Dimethylphenyl isocyanate has been used in the preparation of derivatized β-cyclodextrins, used as chiral stationary phase in normal-phase liquid chromatography, tris( 2,6-dimethylphenylimido)methylrhenium (VII), 1-(2-isopropylphenyl)-3-(2,6-dimethylphenyl)urea.
• Assay: ≥97.5% (non-U.S. sourced material)
• Color: Clear colorless to pale yellow
• EC Number: 242-906-0
• Exact Mass: 163.045563
• Form: Liquid
• Hazard Codes: Xn: Harmful
• Hazard Statements: H302-H315-H317-H319-H335
• LogP: 4.16
• MDL Number: MFCD00038715
• PSA: 44.45
• Refractive Index: 1.555
• Vapor Pressure: 0.0±0.5 mmHg at 25°C
• WGK Germany: 3

Synthetic Use

Upstream Synthesis Route 1

• 463-71-8
• 87-62-7

• 19241-16-8

Reference: [1]Dyson; George; Hunter
[Journal of the Chemical Society, 1927, p. 440]
[2]Pascal; Pinhas; Laure; Dumez; Poizot
[European Journal of Medicinal Chemistry, 1990, vol. 25, # 1, p. 81 - 85]
[3]Kai, Hiroyuki; Morioka, Yasuhide; Murashi, Takami; Morita, Koichi; Shinonome, Satomi; Nakazato, Hitoshi; Kawamoto, Keiko; Hanasaki, Kohji; Takahashi, Fumiyo; Mihara, Shin-ichi; Arai, Tohko; Abe, Kohji; Okabe, Hiroshi; Baba, Takahiko; Yoshikawa, Takayoshi; Takenaka, Hideyuki
[Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 14, p. 4030 - 4034]

Downstream Synthesis Route 1

• 19241-16-8
• 156-87-6

• 7361-61-7

Reference: [1] Patent: US5043442, 1991, A,

Downstream Synthesis Route 2

• 19241-16-8
• 156-87-6

• 7361-61-7

Reference: [1] Patent: US4614798, 1986, A,

Downstream Synthesis Route 3

• 62-53-3
• 19241-16-8

• 25347-93-7

Reference: [1]Current Patent Assignee: DOW INC - US2019/263949, 2019, A1
Location in patent: Paragraph 0125; 0126; 0127
[2]Busch
[Chemische Berichte, 1899, vol. 32, p. 1012]

Downstream Synthesis Route 4

• 19241-16-8

• 6396-76-5

Reference: [1]Journal of the Chemical Society,1927,p. 440

* For details of the synthesis route, please refer to the original source to ensure accuracy.