2-isothiocyanato-1-methoxy-4-phenylbenzene

• ChemBase ID: 52485
• Molecular Formular: C14H11NOS
• Molecular Mass: 241.30824
• Monoisotopic Mass: 241.05613498
• SMILES: c1(c(ccc(c1)c1ccccc1)OC)N=C=S
• Canonical SMILES: S=C=Nc1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C14H11NOS/c1-16-14-8-7-12(9-13(14)15-10-17)11-5-3-2-4-6-11/h2-9H,1H3
• InChIKey: TZRMLJYZKZTEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-1-methoxy-4-phenylbenzene
• IUPAC Traditional name: 2-isothiocyanato-1-methoxy-4-phenylbenzene
• Synonyms: (2-Methoxy-5-phenyl)phenyl isothiocyanate

Database IDs

• CAS Number: 206761-68-4
• MDL Number: MFCD00041078
• PubChem SID: 162057248
• PubChem CID: 617825

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.484625
• LogD (pH = 7.4): 4.4846253
• Log P: 4.4846253
• Molar Refractivity: 74.7203 cm^3
• Polarizability: 29.594593 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false