1-(isothiocyanatomethyl)-4-phenoxybenzene

• ChemBase ID: 52530
• Molecular Formular: C14H11NOS
• Molecular Mass: 241.30824
• Monoisotopic Mass: 241.05613498
• SMILES: C(c1ccc(cc1)Oc1ccccc1)N=C=S
• Canonical SMILES: S=C=NCc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C14H11NOS/c17-11-15-10-12-6-8-14(9-7-12)16-13-4-2-1-3-5-13/h1-9H,10H2
• InChIKey: RDCZGHPTVYEIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isothiocyanatomethyl)-4-phenoxybenzene
• IUPAC Traditional name: 1-(isothiocyanatomethyl)-4-phenoxybenzene
• Synonyms: 4-Phenoxybenzyl isothiocyanate

Database IDs

• MDL Number: MFCD09025718
• PubChem SID: 162057293
• PubChem CID: 24946388

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.29441
• LogD (pH = 7.4): 4.29441
• Log P: 4.29441
• Molar Refractivity: 72.1825 cm^3
• Polarizability: 28.253191 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 92%