4-nitrobenzoyl isothiocyanate

• ChemBase ID: 8815
• Molecular Formular: C8H4N2O3S
• Molecular Mass: 208.19396
• Monoisotopic Mass: 207.994263
• SMILES: c1c(ccc(c1)C(=O)N=C=S)[N+](=O)[O-]
• Canonical SMILES: S=C=NC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H4N2O3S/c11-8(9-5-14)6-1-3-7(4-2-6)10(12)13/h1-4H
• InChIKey: UNYZFXQNOYBLFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrobenzoyl isothiocyanate
• IUPAC Traditional name: 4-nitrobenzoyl isothiocyanate
• Synonyms: 4-Nitrobenzoyl isothiocyanate

Database IDs

• CAS Number: 28115-92-6
• MDL Number: MFCD00041252
• PubChem SID: 160972122
• PubChem CID: 141398

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1766376
• LogD (pH = 7.4): 2.1766376
• Log P: 2.1766376
• Molar Refractivity: 53.7935 cm^3
• Polarizability: 19.8393 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92°C
• Boiling Point: 187°C/10mm

Safety Information

• Storage Warning: KEEP COLD, LACHRYMATOR
• TSCA Listed: false