1-(isothiocyanatomethyl)-2-phenylbenzene

• ChemBase ID: 52535
• Molecular Formular: C14H11NS
• Molecular Mass: 225.30884
• Monoisotopic Mass: 225.06122036
• SMILES: C(c1c(cccc1)c1ccccc1)N=C=S
• Canonical SMILES: S=C=NCc1ccccc1c1ccccc1
• InChI: InChI=1S/C14H11NS/c16-11-15-10-13-8-4-5-9-14(13)12-6-2-1-3-7-12/h1-9H,10H2
• InChIKey: GRVOXMXDKJRDHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isothiocyanatomethyl)-2-phenylbenzene
• IUPAC Traditional name: 1-(isothiocyanatomethyl)-2-phenylbenzene
• Synonyms: 2-Phenylbenzyl isothiocyanate

Database IDs

• MDL Number: MFCD09025719
• PubChem SID: 162057298
• PubChem CID: 18766915

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4413486
• LogD (pH = 7.4): 4.4413486
• Log P: 4.4413486
• Molar Refractivity: 71.0779 cm^3
• Polarizability: 29.024477 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-145°C/1mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%