1-isothiocyanato-2-phenylbenzene

• ChemBase ID: 52047
• Molecular Formular: C13H9NS
• Molecular Mass: 211.28226
• Monoisotopic Mass: 211.04557029
• SMILES: c1(c(cccc1)N=C=S)c1ccccc1
• Canonical SMILES: S=C=Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C13H9NS/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H
• InChIKey: OAYSYSIGKCDBKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2-phenylbenzene
• IUPAC Traditional name: 1-isothiocyanato-2-phenylbenzene
• Synonyms: 2-Biphenyl isothiocyanate; 1-isothiocyanato-2-phenylbenzene

Database IDs

• CAS Number: 19394-61-7
• MDL Number: MFCD00022052
• PubChem SID: 162056810
• PubChem CID: 519659

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6422954
• LogD (pH = 7.4): 4.6422963
• Log P: 4.6422963
• Molar Refractivity: 68.2571 cm^3
• Polarizability: 27.164354 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.17
• Hydrophobicity(logP): 5.193

Safety Information

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

Product Information

• Purity: 95%; 98%