5-Chloro-2-methylphenyl isocyanate

• CAT Number: M007207
• CAS Number: 40411-27-6
• Molecular Formula: C8H6ClNO
• Molecular Weight: 167.592
• Purity: ≥95%
• Synonyms: 5-CHLORO-2-METHYLPHENYL ISOCYANATE;4-Chloro-2-isocyanatotoluene;4-chloro-2-isocyanato-1-methylbenzene;5-Chloro-2-methylphenyl isocyanate ,99%;5-Chloro-2-methylphenyl isocyanate 98%;5-Chloro-2-methylphenylisocyanate98%
• Storage: -20°C
• IUPAC Name: 4-chloro-2-isocyanato-1-methylbenzene
• InChI: InChI=1S/C8H6ClNO/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3
• InChIKey: XEMUTFNBAICJEO-UHFFFAOYSA-N
• SMILES: CC1=C(C=C(C=C1)Cl)N=C=O

5-Chloro-2-methylphenyl isocyanate (CAS 40411-27-6) is an organic building block containing an isocyanate group. It may be used in the synthesis of N-(5-chloro-2-methyphenyl)<wbr style="color: rgb(102, 94, 88); font-family: Arial, Helvetica, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2;" />-N′-(1-methylethyl)-thiourea,  N-(5-chloro-2-methyphenyl)<wbr style="color: rgb(102, 94, 88); font-family: Arial, Helvetica, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2;" />- N′-(1-methylethyl)-urea and 5-chloro-2-methylphenylcarbamoylated cyclodextrin (CD) chiral stationary phase (CSP).

Reference

1: Doddamani SB, Ramoji A, Yenagi J, Tonannavar J. The vibrational spectra, assignments and ab initio/DFT analysis for 3-chloro, 4-chloro and 5-chloro-2-methylphenyl isocyanates. Spectrochim Acta A Mol Biomol Spectrosc. 2007 May;67(1):150-9. Epub 2006 Jul 4. PubMed PMID: 16942913.
2: Nieland, Thomas JF, et al. "Influence of HDL-cholesterol-elevating drugs on the in vitro activity of the HDL receptor SR-BI." Journal of lipid research 48.8 (2007): 1832-1845.
3: Lin, Yuzhou, et al. "Cyclodextrin clicked chiral stationary phases with functionalities-tuned enantioseparations in high performance liquid chromatography." Journal of Chromatography A 1406 (2015): 342-346.