1-isothiocyanato-3-phenylbenzene

• ChemBase ID: 52265
• Molecular Formular: C13H9NS
• Molecular Mass: 211.28226
• Monoisotopic Mass: 211.04557029
• SMILES: c1(cc(ccc1)N=C=S)c1ccccc1
• Canonical SMILES: S=C=Nc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C13H9NS/c15-10-14-13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-9H
• InChIKey: YASUKDIZQBZXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-3-phenylbenzene
• IUPAC Traditional name: 1-isothiocyanato-3-phenylbenzene
• Synonyms: 3-Biphenyl isothiocyanate

Database IDs

• MDL Number: MFCD09025658
• PubChem SID: 162057028
• PubChem CID: 23424511

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.642295
• LogD (pH = 7.4): 4.6422963
• Log P: 4.6422963
• Molar Refractivity: 68.2571 cm^3
• Polarizability: 27.159458 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150°C/1mm

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%