1-isothiocyanato-2,4-dimethylbenzene

• ChemBase ID: 8466
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: c1c(cc(c(c1)N=C=S)C)C
• Canonical SMILES: S=C=Nc1ccc(cc1C)C
• InChI: InChI=1S/C9H9NS/c1-7-3-4-9(10-6-11)8(2)5-7/h3-5H,1-2H3
• InChIKey: HOHSBFCSOARUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2,4-dimethylbenzene
• IUPAC Traditional name: 1-isothiocyanato-2,4-dimethylbenzene
• Synonyms: 2,4-Dimethylphenyl isothiocyanate; 4-Isothiocyanato-m-xylene; 2,4-Dimethyl-1-isothiocyanatobenzene

Database IDs

• CAS Number: 39842-01-8
• MDL Number: MFCD00022054
• PubChem SID: 160971773
• PubChem CID: 142386

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: 19.594444 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-29°C; 29-31°C
• Boiling Point: 122-124°C/8mm; 122-130°C/8mm

Safety Information

• Storage Warning: MOISTURE SENSITIVE, TOXIC, CORROSIVE; Toxic/Harmful/Irritant/Moisture Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 97%; 98%