(1-isocyanatocyclobutyl)benzene

• ChemBase ID: 800644
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c1(ccccc1)C1(CCC1)N=C=O
• Canonical SMILES: O=C=NC1(CCC1)c1ccccc1
• InChI: InChI=1S/C11H11NO/c13-9-12-11(7-4-8-11)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
• InChIKey: QVWPNQAEDXDHAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-isocyanatocyclobutyl)benzene
• IUPAC Traditional name: (1-isocyanatocyclobutyl)benzene
• Synonyms: (1-ISOCYANATOCYCLOBUTYL)BENZENE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5157554
• LogD (pH = 7.4): 2.5157554
• Log P: 2.5157554
• Molar Refractivity: 49.6526 cm^3
• Polarizability: 19.292969 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%