2-isothiocyanato-1-methoxy-4-nitrobenzene

• ChemBase ID: 51985
• Molecular Formular: C8H6N2O3S
• Molecular Mass: 210.20984
• Monoisotopic Mass: 210.00991306
• SMILES: c1(c(ccc(c1)[N+](=O)[O-])OC)N=C=S
• Canonical SMILES: S=C=Nc1cc(ccc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O3S/c1-13-8-3-2-6(10(11)12)4-7(8)9-5-14/h2-4H,1H3
• InChIKey: QVOHAYVRNBCJDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-1-methoxy-4-nitrobenzene
• IUPAC Traditional name: 2-isothiocyanato-1-methoxy-4-nitrobenzene
• Synonyms: 2-Methoxy-5-nitrophenyl isothiocyanate

Database IDs

• CAS Number: 71793-51-6
• MDL Number: MFCD00060634
• PubChem SID: 162056748
• PubChem CID: 522431

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7773838
• LogD (pH = 7.4): 2.777384
• Log P: 2.777384
• Molar Refractivity: 56.9088 cm^3
• Polarizability: 20.437153 Å^3
• Polar Surface Area: 67.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107°C

Safety Information

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