1-isothiocyanato-2-methyl-3-nitrobenzene

• ChemBase ID: 27711
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: [N+](=O)(c1c(c(N=C=S)ccc1)C)[O-]
• Canonical SMILES: S=C=Nc1cccc(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O2S/c1-6-7(9-5-13)3-2-4-8(6)10(11)12/h2-4H,1H3
• InChIKey: LQXPQPDCGJQJGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2-methyl-3-nitrobenzene
• IUPAC Traditional name: 1-isothiocyanato-2-methyl-3-nitrobenzene
• Synonyms: 1-Isothiocyanato-2-methyl-3-nitrobenzene

Database IDs

• MDL Number: MFCD09800826
• PubChem SID: 160991018
• PubChem CID: 18316513

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4484758
• LogD (pH = 7.4): 3.4484766
• Log P: 3.4484766
• Molar Refractivity: 55.4868 cm^3
• Polarizability: 19.656029 Å^3
• Polar Surface Area: 58.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false