1-isothiocyanato-2,4-dimethylbenzene

• ChemBase ID: 107306
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: Cc1ccc(N=C=S)c(C)c1
• 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; 2,4-Dimethylphenyl isothiocyanate; 2,4-二甲基苯基异硫氰酸酯

Database IDs

• CAS Number: 39842-01-8
• EC Number: 000-000-0
• MDL Number: MFCD00022054
• Beilstein Number: 2690174
• PubChem SID: 162093368
• 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
• Boiling Point: 122-130°C/8mm
• Refractive Index: 1.6250

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: UN2923
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; R:22
• Safety Statements: 26-36/37/39-45; S:36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05203296

MP Biomedicals Rare Chemical collection