(2-isocyanatocyclopropyl)benzene

• ChemBase ID: 276962
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: C1(C(C1)N=C=O)c1ccccc1
• Canonical SMILES: O=C=NC1CC1c1ccccc1
• InChI: InChI=1S/C10H9NO/c12-7-11-10-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6H2
• InChIKey: DYUXVJAFBUZREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-isocyanatocyclopropyl)benzene
• IUPAC Traditional name: (2-isocyanatocyclopropyl)benzene
• Synonyms: (2-isocyanatocyclopropyl)benzene

Database IDs

• MDL Number: MFCD16300991
• PubChem SID: 164332872
• PubChem CID: 582709

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9217218
• LogD (pH = 7.4): 1.9217218
• Log P: 1.9217218
• Molar Refractivity: 45.116 cm^3
• Polarizability: 17.376259 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.538

Product Information

• Purity: 95%