2-isothiocyanato-1-methyl-4-nitrobenzene

• ChemBase ID: 27667
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: [N+](=O)(c1cc(N=C=S)c(cc1)C)[O-]
• Canonical SMILES: S=C=Nc1cc(ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O2S/c1-6-2-3-7(10(11)12)4-8(6)9-5-13/h2-4H,1H3
• InChIKey: IQINAWYOKXCYQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-1-methyl-4-nitrobenzene
• IUPAC Traditional name: 2-isothiocyanato-1-methyl-4-nitrobenzene
• Synonyms: 2-Isothiocyanato-1-methyl-4-nitrobenzene

Database IDs

• CAS Number: 86317-36-4
• MDL Number: MFCD00060549
• PubChem SID: 160990974
• PubChem CID: 2759955

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: 19.654243 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