6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane

• ChemBase ID: 292177
• Molecular Formular: C13H18BNO2
• Molecular Mass: 231.09852
• Monoisotopic Mass: 231.14305922
• SMILES: C=C(B1OCCN(C)CCO1)c1ccccc1
• Canonical SMILES: CN1CCOB(OCC1)C(=C)c1ccccc1
• InChI: InChI=1S/C13H18BNO2/c1-12(13-6-4-3-5-7-13)14-16-10-8-15(2)9-11-17-14/h3-7H,1,8-11H2,2H3
• InChIKey: QWPFMUGPSYWPFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane
• IUPAC Traditional name: 6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane
• Synonyms: 6-Methyl-2-(1-phenylvinyl)-1,3,6,2-dioxazaborocane

Database IDs

• CAS Number: 1150114-41-2
• MDL Number: MFCD11855839
• PubChem SID: 180677708
• PubChem CID: 46739305

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.80441374
• LogD (pH = 7.4): 2.4451709
• Log P: 2.7947
• Molar Refractivity: 65.2159 cm^3
• Polarizability: 27.236427 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%