1-Isothiocyanato-2,3,4-trimethyl-6-(2-methyl-2-propanyl)-5-nitrobenzene
[CAS# 680212-98-0]

Identification

• Name: 1-Isothiocyanato-2,3,4-trimethyl-6-(2-methyl-2-propanyl)-5-nitrobenzene
• Synonyms: 2-(tert-Butyl)-4,5,6-trimethyl-3-nitrophenyl isothiocyanate; 2-(TERT-BUTYL)-4,5,6-TRIMETHYL-3-NITROPHENYLISOTHIOCYANATE; ZINC00162090
• Molecular Formula: C₁₄H₁₈N₂O₂S
• Molecular Weight: 278.37
• CAS Registry Number: 680212-98-0
• SMILES: [O-][N+](=O)c1c(c(c(c(/N=C=S)c1C(C)(C)C)C)C)C
• InChI: 1S/C14H18N2O2S/c1-8-9(2)12(15-7-19)11(14(4,5)6)13(10(8)3)16(17)18/h1-6H3
• InChIKey: LQLDAXFXXOENFH-UHFFFAOYSA-N

Properties

• Density: 1.121g/cm³ (Cal.)
• Boiling point: 424.848°C at 760 mmHg (Cal.)
• Flash point: 210.741°C (Cal.)
• Refractive index: 1.557 (Cal.)