1-isothiocyanato-2,4,5-trimethylbenzene

• ChemBase ID: 52019
• Molecular Formular: C10H11NS
• Molecular Mass: 177.26604
• Monoisotopic Mass: 177.06122036
• SMILES: c1(c(cc(c(c1)C)C)C)N=C=S
• Canonical SMILES: S=C=Nc1cc(C)c(cc1C)C
• InChI: InChI=1S/C10H11NS/c1-7-4-9(3)10(11-6-12)5-8(7)2/h4-5H,1-3H3
• InChIKey: STZONCTUVBZNCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2,4,5-trimethylbenzene
• IUPAC Traditional name: 1-isothiocyanato-2,4,5-trimethylbenzene
• Synonyms: 2,4,5-Trimethylphenyl isothiocyanate

Database IDs

• CAS Number: 19241-18-0
• MDL Number: MFCD00041065
• PubChem SID: 162056782
• PubChem CID: 140501

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.535332
• LogD (pH = 7.4): 4.535335
• Log P: 4.535335
• Molar Refractivity: 58.2445 cm^3
• Polarizability: 21.359938 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 22-24°C
• Boiling Point: 150°C/0.1mm

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 99%