[isothiocyanato(phenyl)methyl]benzene

• ChemBase ID: 101914
• Molecular Formular: C14H11NS
• Molecular Mass: 225.30884
• Monoisotopic Mass: 225.06122036
• SMILES: C(=NC(c1ccccc1)c1ccccc1)=S
• Canonical SMILES: S=C=NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H11NS/c16-11-15-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H
• InChIKey: WDOSFTZMBFYTED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [isothiocyanato(phenyl)methyl]benzene
• IUPAC Traditional name: diphenylmethylisothiocyanate
• Synonyms: benzhydryl isothiocyanate

Database IDs

• CAS Number: 3550-21-8
• MDL Number: MFCD00046815
• PubChem SID: 162089198
• PubChem CID: 520742

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5783634
• LogD (pH = 7.4): 4.5783634
• Log P: 4.5783634
• Molar Refractivity: 70.2245 cm^3
• Polarizability: 27.567984 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%