ethyl 2-isothiocyanato-2-phenylacetate

• ChemBase ID: 57240
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: C(=NC(C(=O)OCC)c1ccccc1)=S
• Canonical SMILES: CCOC(=O)C(c1ccccc1)N=C=S
• InChI: InChI=1S/C11H11NO2S/c1-2-14-11(13)10(12-8-15)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
• InChIKey: SGAJVPQXVYYRGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-isothiocyanato-2-phenylacetate
• IUPAC Traditional name: ethyl 2-isothiocyanato-2-phenylacetate
• Synonyms: Ethyl isothiocyanato(phenyl)acetate

Database IDs

• MDL Number: MFCD12198084
• PubChem SID: 162062003
• PubChem CID: 15811506

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9867647
• LogD (pH = 7.4): 2.9867647
• Log P: 2.9867647
• Molar Refractivity: 61.2893 cm^3
• Polarizability: 24.170393 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false