1-chloro-3-(1-isocyanatocyclopropyl)benzene

• ChemBase ID: 801186
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: c1(cc(ccc1)C1(CC1)N=C=O)Cl
• Canonical SMILES: O=C=NC1(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C10H8ClNO/c11-9-3-1-2-8(6-9)10(4-5-10)12-7-13/h1-3,6H,4-5H2
• InChIKey: BMVRFIGAGAPJDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(1-isocyanatocyclopropyl)benzene
• IUPAC Traditional name: 1-chloro-3-(1-isocyanatocyclopropyl)benzene
• Synonyms: 1-CHLORO-3-(1-ISOCYANATOCYCLOPROPYL)BENZENE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6752315
• LogD (pH = 7.4): 2.6752315
• Log P: 2.6752315
• Molar Refractivity: 49.8564 cm^3
• Polarizability: 19.333788 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%