2-dodecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 296632
• Molecular Formular: C18H37BO2
• Molecular Mass: 296.29618
• Monoisotopic Mass: 296.28866082
• SMILES: B1(OC(C(O1)(C)C)(C)C)CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H37BO2/c1-6-7-8-9-10-11-12-13-14-15-16-19-20-17(2,3)18(4,5)21-19/h6-16H2,1-5H3
• InChIKey: WHOMEQHZQLKAPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-dodecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-dodecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-n-Dodecyl-4,4,5,5-tetramethyl[1,3,2]dioxaborolane; 1-Dodecylboronic acid pinacol ester; 1-十二烷基硼酸频哪醇酯

Database IDs

• CAS Number: 177035-82-4
• MDL Number: MFCD12546195
• PubChem SID: 180682163
• PubChem CID: 10590017

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.6019
• LogD (pH = 7.4): 6.6019
• Log P: 6.6019
• Molar Refractivity: 86.6291 cm^3
• Polarizability: 36.555748 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 123°C/0.2mm
• Refractive Index: 1.4410

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%