1-isothiocyanato-4-methyl-2-nitrobenzene

• ChemBase ID: 302189
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: Cc1ccc(c(c1)[N+](=O)[O-])N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C8H6N2O2S/c1-6-2-3-7(9-5-13)8(4-6)10(11)12/h2-4H,1H3
• InChIKey: CUQUTWSUXWDJKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-methyl-2-nitrobenzene
• IUPAC Traditional name: 1-isothiocyanato-4-methyl-2-nitrobenzene
• Synonyms: 4-Methyl-2-nitrophenyl isothiocyanate; 4-甲基-2-硝苯基异硫氰酸酯

Database IDs

• CAS Number: 17614-74-3
• EC Number: 000-000-0
• MDL Number: MFCD00041248
• Beilstein Number: 2969500

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4484766
• LogD (pH = 7.4): 3.4484766
• Log P: 3.4484766
• Molar Refractivity: 54.4826 cm^3
• Polarizability: 19.657032 Å^3
• Polar Surface Area: 55.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-67°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2923
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P309-P310

Product Information

• Purity: 95%