1-bromo-3-(1-isocyanatocyclopropyl)benzene

• ChemBase ID: 801190
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: c1(cc(ccc1)C1(CC1)N=C=O)Br
• Canonical SMILES: O=C=NC1(CC1)c1cccc(c1)Br
• InChI: InChI=1S/C10H8BrNO/c11-9-3-1-2-8(6-9)10(4-5-10)12-7-13/h1-3,6H,4-5H2
• InChIKey: LRLBCWYUDHJLMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(1-isocyanatocyclopropyl)benzene
• IUPAC Traditional name: 1-bromo-3-(1-isocyanatocyclopropyl)benzene
• Synonyms: 1-BROMO-3-(1-ISOCYANATOCYCLOPROPYL)BENZENE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8399394
• LogD (pH = 7.4): 2.8399394
• Log P: 2.8399394
• Molar Refractivity: 52.6744 cm^3
• Polarizability: 20.284101 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%