2-isothiocyanato-1,3,5-trimethylbenzene

• ChemBase ID: 89488
• Molecular Formular: C10H11NS
• Molecular Mass: 177.26604
• Monoisotopic Mass: 177.06122036
• SMILES: N(=C=S)c1c(cc(cc1C)C)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: 2,4,6-Trimethylphenyl isothiocyanate 97%; mesityl isothiocyanate

Database IDs

• CAS Number: 6095-82-5
• MDL Number: MFCD00022055
• PubChem SID: 162076368
• PubChem CID: 138659

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: 63-64°C
• Boiling Point: 144-145°C/10mm

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%