(1-isocyanatocyclopropyl)benzene

• ChemBase ID: 801182
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c1(ccccc1)C1(CC1)N=C=O
• Canonical SMILES: O=C=NC1(CC1)c1ccccc1
• InChI: InChI=1S/C10H9NO/c12-8-11-10(6-7-10)9-4-2-1-3-5-9/h1-5H,6-7H2
• InChIKey: LFJYWZIPXATEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-isocyanatocyclopropyl)benzene
• IUPAC Traditional name: (1-isocyanatocyclopropyl)benzene
• Synonyms: (1-ISOCYANATOCYCLOPROPYL)BENZENE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0711868
• LogD (pH = 7.4): 2.0711868
• Log P: 2.0711868
• Molar Refractivity: 45.0516 cm^3
• Polarizability: 17.450388 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%