benzyl N-(2-isocyanatoethyl)carbamate

• ChemBase ID: 800631
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: N(C(=O)OCc1ccccc1)CCN=C=O
• Canonical SMILES: O=C=NCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C11H12N2O3/c14-9-12-6-7-13-11(15)16-8-10-4-2-1-3-5-10/h1-5H,6-8H2,(H,13,15)
• InChIKey: WMSDXIKZDRBKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(2-isocyanatoethyl)carbamate
• IUPAC Traditional name: benzyl N-(2-isocyanatoethyl)carbamate
• Synonyms: BENZYL 2-ISOCYANATOETHYLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 13.972498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3230075
• LogD (pH = 7.4): 1.3230075
• Log P: 1.3230075
• Molar Refractivity: 56.968 cm^3
• Polarizability: 21.96622 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%