1-isothiocyanato-2-methyl-4-nitrobenzene

• ChemBase ID: 51999
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: c1(c(cc(cc1)[N+](=O)[O-])C)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O2S/c1-6-4-7(10(11)12)2-3-8(6)9-5-13/h2-4H,1H3
• InChIKey: JEWJPETZSUMXII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2-methyl-4-nitrobenzene
• IUPAC Traditional name: 1-isothiocyanato-2-methyl-4-nitrobenzene
• Synonyms: 2-Methyl-4-nitrophenyl isothiocyanate

Database IDs

• CAS Number: 135805-96-8
• MDL Number: MFCD00060542
• PubChem SID: 162056762
• PubChem CID: 145621

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.448476
• LogD (pH = 7.4): 3.4484766
• Log P: 3.4484766
• Molar Refractivity: 55.4868 cm^3
• Polarizability: 19.65425 Å^3
• Polar Surface Area: 58.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84°C

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%