2-isothiocyanato-1,3,5-trimethylbenzene

• ChemBase ID: 302279
• Molecular Formular: C10H11NS
• Molecular Mass: 177.26604
• Monoisotopic Mass: 177.06122036
• SMILES: Cc1cc(c(c(c1)C)N=C=S)C
• Canonical SMILES: S=C=Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C10H11NS/c1-7-4-8(2)10(11-6-12)9(3)5-7/h4-5H,1-3H3
• InChIKey: KKYMYPLVBCVDPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-1,3,5-trimethylbenzene
• IUPAC Traditional name: 2-isothiocyanato-1,3,5-trimethylbenzene
• Synonyms: Mesityl isothiocyanate; 2,4,6-Trimethylphenyl isothiocyanate; 2,4,6-三甲基苯基异硫氰酸酯

Database IDs

• CAS Number: 6095-82-5
• EC Number: 000-000-0
• MDL Number: MFCD00022055
• Beilstein Number: 2690815

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.535331
• LogD (pH = 7.4): 4.535335
• Log P: 4.535335
• Molar Refractivity: 58.2445 cm^3
• Polarizability: 21.361473 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63°C
• Boiling Point: 144-145°C/10mm

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2923
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 96%