4-isothiocyanato-1,2-dimethylbenzene

• ChemBase ID: 8468
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: c1c(c(cc(c1)N=C=S)C)C
• Canonical SMILES: S=C=Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C9H9NS/c1-7-3-4-9(10-6-11)5-8(7)2/h3-5H,1-2H3
• InChIKey: JFSHJWKBNJMGOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-1,2-dimethylbenzene
• IUPAC Traditional name: 4-isothiocyanato-1,2-dimethylbenzene
• Synonyms: 3,4-Dimethylphenyl isothiocyanate

Database IDs

• CAS Number: 19241-17-9
• MDL Number: MFCD00031536
• PubChem SID: 160971775
• PubChem CID: 140500

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: 19.593279 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132°C/8mm
• Density: 1.08

Safety Information

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

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 05203354

MP Biomedicals Rare Chemical collection