2-isothiocyanato-1,3-dimethylbenzene

• ChemBase ID: 8469
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: c1ccc(c(c1C)N=C=S)C
• Canonical SMILES: S=C=Nc1c(C)cccc1C
• InChI: InChI=1S/C9H9NS/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3
• InChIKey: UULUECCNPPJFBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-1,3-dimethylbenzene
• IUPAC Traditional name: 2-isothiocyanato-1,3-dimethylbenzene
• Synonyms: 2,6-Dimethylphenyl isothiocyanate

Database IDs

• CAS Number: 19241-16-8
• MDL Number: MFCD00038715
• PubChem SID: 160971776
• PubChem CID: 87976

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0219107
• LogD (pH = 7.4): 4.021914
• Log P: 4.021914
• Molar Refractivity: 53.2033 cm^3
• Polarizability: 19.595987 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160°C/35mm
• Density: 1.08

Safety Information

• Storage Warning: TOXIC, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 98%