1-isothiocyanato-4-phenoxybenzene

• ChemBase ID: 9436
• Molecular Formular: C13H9NOS
• Molecular Mass: 227.28166
• Monoisotopic Mass: 227.04048491
• SMILES: c1cc(ccc1Oc1ccccc1)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C13H9NOS/c16-10-14-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H
• InChIKey: ZKITXAAKDFPASL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-phenoxybenzene
• IUPAC Traditional name: 1-isothiocyanato-4-phenoxybenzene
• Synonyms: 4-Phenoxyphenyl isothiocyanate

Database IDs

• CAS Number: 3529-87-1
• MDL Number: MFCD00060376
• PubChem SID: 160972743
• PubChem CID: 145694

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.495356
• LogD (pH = 7.4): 4.495358
• Log P: 4.495358
• Molar Refractivity: 69.3617 cm^3
• Polarizability: 26.386513 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42°C

Safety Information

• Storage Warning: KEEP COLD, LACHRYMATOR, TOXIC
• TSCA Listed: false

Product Information

• Purity: 98%