1-isothiocyanato-2-phenoxybenzene

• ChemBase ID: 260100
• Molecular Formular: C13H9NOS
• Molecular Mass: 227.28166
• Monoisotopic Mass: 227.04048491
• SMILES: C(=Nc1c(Oc2ccccc2)cccc1)=S
• Canonical SMILES: S=C=Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C13H9NOS/c16-10-14-12-8-4-5-9-13(12)15-11-6-2-1-3-7-11/h1-9H
• InChIKey: HERQJOQHRKNLIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2-phenoxybenzene
• IUPAC Traditional name: 1-isothiocyanato-2-phenoxybenzene
• Synonyms: 1-isothiocyanato-2-phenoxybenzene

Database IDs

• MDL Number: MFCD11117066
• PubChem SID: 164316010
• PubChem CID: 22040439

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.495358
• LogD (pH = 7.4): 4.495358
• Log P: 4.495358
• Molar Refractivity: 69.3617 cm^3
• Polarizability: 26.389692 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.403

Product Information

• Purity: 95%