[(1S,2R)-2-isocyanatocyclopropyl]benzene

• ChemBase ID: 111849
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: O=C=N[C@@H]1C[C@H]1c1ccccc1
• Canonical SMILES: O=C=N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C10H9NO/c12-7-11-10-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6H2/t9-,10+/m0/s1
• InChIKey: DYUXVJAFBUZREW-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,2R)-2-isocyanatocyclopropyl]benzene
• IUPAC Traditional name: [(1S,2R)-2-isocyanatocyclopropyl]benzene
• Synonyms: Trans-2-PHENYLCYCLOPROPYL ISOCYANATE

Database IDs

• CAS Number: 63009-74-5
• PubChem SID: 162097109
• PubChem CID: 255285

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

DETAILS

MP Biomedicals - 05221341

MP Biomedicals Rare Chemical collection