1-isothiocyanato-4-methyl-2-nitrobenzene

• ChemBase ID: 52503
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: c1(c(cc(cc1)C)[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

Database IDs

• CAS Number: 17614-74-3
• MDL Number: MFCD00041248
• PubChem SID: 162057266
• PubChem CID: 140258

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: 55.4868 cm^3
• Polarizability: 19.657032 Å^3
• Polar Surface Area: 58.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false