1-isothiocyanato-2,3-dimethylbenzene

• ChemBase ID: 8467
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: c1cc(c(c(c1)N=C=S)C)C
• Canonical SMILES: Cc1c(cccc1C)N=C=S
• InChI: InChI=1S/C9H9NS/c1-7-4-3-5-9(8(7)2)10-6-11/h3-5H,1-2H3
• InChIKey: VASTZUGVKHOFPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1539-20-4
• MDL Number: MFCD00041064
• PubChem SID: 160971774
• PubChem CID: 137068

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0219116
• LogD (pH = 7.4): 4.021914
• Log P: 4.021914
• Molar Refractivity: 53.2033 cm^3
• Polarizability: 19.594784 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128°C/8mm
• Density: 1.08

Safety Information

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

Product Information

• Purity: 97%