1-(1-isocyanatocyclobutyl)-3-methoxybenzene

• ChemBase ID: 800648
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(cc(ccc1)OC)C1(CCC1)N=C=O
• Canonical SMILES: O=C=NC1(CCC1)c1cccc(c1)OC
• InChI: InChI=1S/C12H13NO2/c1-15-11-5-2-4-10(8-11)12(13-9-14)6-3-7-12/h2,4-5,8H,3,6-7H2,1H3
• InChIKey: QRXDJRKCSHMEPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-isocyanatocyclobutyl)-3-methoxybenzene
• IUPAC Traditional name: 1-(1-isocyanatocyclobutyl)-3-methoxybenzene
• Synonyms: 1-(1-ISOCYANATOCYCLOBUTYL)-3-METHOXYBENZENE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3580842
• LogD (pH = 7.4): 2.3580842
• Log P: 2.3580842
• Molar Refractivity: 56.1158 cm^3
• Polarizability: 21.811989 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%