2-[(4E)-oct-4-en-4-yl]-1,3,6,2-dioxazaborocane

• ChemBase ID: 295035
• Molecular Formular: C12H24BNO2
• Molecular Mass: 225.13546
• Monoisotopic Mass: 225.19000941
• SMILES: B1(OCCNCCO1)/C(=C\CCC)/CCC
• Canonical SMILES: CCC/C(=C/CCC)/B1OCCNCCO1
• InChI: InChI=1S/C12H24BNO2/c1-3-5-7-12(6-4-2)13-15-10-8-14-9-11-16-13/h7,14H,3-6,8-11H2,1-2H3/b12-7-
• InChIKey: DDUALPSMSSZXNB-GHXNOFRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4E)-oct-4-en-4-yl]-1,3,6,2-dioxazaborocane
• IUPAC Traditional name: 2-[(4E)-oct-4-en-4-yl]-1,3,6,2-dioxazaborocane
• Synonyms: 4-Octen-4-ylboronic acid diethanolamine ester; 4-辛烯-4-基硼酸二乙醇胺酯

Database IDs

• CAS Number: 608534-40-3
• MDL Number: MFCD03788756
• PubChem SID: 180680566
• PubChem CID: 24208881

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10405752
• LogD (pH = 7.4): 1.533491
• Log P: 3.1525
• Molar Refractivity: 63.9037 cm^3
• Polarizability: 26.768208 Å^3
• Polar Surface Area: 30.49 Å^2

PROPERTIES

Physical Property

• Melting Point: 160-167°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%