2-[(1E)-but-1-en-1-yl]-2H-1,3,2-benzodioxaborole

• ChemBase ID: 163122
• Molecular Formular: C10H11BO2
• Molecular Mass: 174.00414
• Monoisotopic Mass: 174.08520999
• SMILES: c1ccc2c(c1)OB(O2)/C=C/CC
• Canonical SMILES: CC/C=C/B1Oc2c(O1)cccc2
• InChI: InChI=1S/C10H11BO2/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h3-8H,2H2,1H3/b8-3+
• InChIKey: QTICDYDCSGBDQP-FPYGCLRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-but-1-en-1-yl]-2H-1,3,2-benzodioxaborole
• IUPAC Traditional name: 2-[(1E)-but-1-en-1-yl]-1,3,2-benzodioxaborole
• Synonyms: 2-(1E)-1-Butenyl-1,3,2-benzodioxaborole; (E)-2-(1-Butenyl)-1,3,2-benzodioxaborole

Database IDs

• CAS Number: 106094-36-4
• PubChem SID: 162257257
• PubChem CID: 11240765

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.023
• LogD (pH = 7.4): 3.023
• Log P: 3.023
• Molar Refractivity: 70.727 cm^3
• Polarizability: 20.848597 Å^3
• Polar Surface Area: 26.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Clear Colorless Oil

Safety Information

• Storage Condition: Refrigerator, under inert atmosphere