1-isothiocyanato-4-(4-nitrophenoxy)benzene

• ChemBase ID: 51965
• Molecular Formular: C13H8N2O3S
• Molecular Mass: 272.27922
• Monoisotopic Mass: 272.02556313
• SMILES: O(c1ccc(cc1)N=C=S)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: S=C=Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H8N2O3S/c16-15(17)11-3-7-13(8-4-11)18-12-5-1-10(2-6-12)14-9-19/h1-8H
• InChIKey: SVMGVZLUIWGYPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-(4-nitrophenoxy)benzene
• IUPAC Traditional name: 1-isothiocyanato-4-(4-nitrophenoxy)benzene
• Synonyms: 4-Isothiocyanato-4'-nitrodiphenyl ether

Database IDs

• CAS Number: 19881-18-6
• MDL Number: MFCD00060545
• PubChem SID: 162056728
• PubChem CID: 68547

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4353404
• LogD (pH = 7.4): 4.4353423
• Log P: 4.4353423
• Molar Refractivity: 76.6864 cm^3
• Polarizability: 28.20617 Å^3
• Polar Surface Area: 67.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°C

Safety Information

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