1-chloro-3-(1-isocyanatocyclobutyl)benzene

• ChemBase ID: 800650
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: c1(cc(ccc1)C1(CCC1)N=C=O)Cl
• Canonical SMILES: O=C=NC1(CCC1)c1cccc(c1)Cl
• InChI: InChI=1S/C11H10ClNO/c12-10-4-1-3-9(7-10)11(13-8-14)5-2-6-11/h1,3-4,7H,2,5-6H2
• InChIKey: COCUHEVQUOQYES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(1-isocyanatocyclobutyl)benzene
• IUPAC Traditional name: 1-chloro-3-(1-isocyanatocyclobutyl)benzene
• Synonyms: 1-CHLORO-3-(1-ISOCYANATOCYCLOBUTYL)BENZENE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1198
• LogD (pH = 7.4): 3.1198
• Log P: 3.1198
• Molar Refractivity: 54.4574 cm^3
• Polarizability: 21.1685 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%