2-(3-methoxyprop-1-yn-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 140873
• Molecular Formular: C10H17BO3
• Molecular Mass: 196.05118
• Monoisotopic Mass: 196.1270748
• SMILES: B1(OC(C(O1)(C)C)(C)C)C#CCOC
• Canonical SMILES: COCC#CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H17BO3/c1-9(2)10(3,4)14-11(13-9)7-6-8-12-5/h8H2,1-5H3
• InChIKey: BJDZPOHVHLSGDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyprop-1-yn-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(3-methoxyprop-1-yn-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(3-Methoxy-1-propyn-1-yl)-4,4,5,5-tetramethyl-(1,3,2)dioxaborolane; 3-Methoxy-1-propyn-1-ylboronic acid pinacol ester; 2-(3-甲氧基-1-丙炔-1-基)-4,4,5,5-四甲基-(1,3,2)二氧杂硼烷; 3-甲氧基-1-丙炔-1-基硼酸频哪醇酯

Database IDs

• CAS Number: 634196-63-7
• MDL Number: MFCD08705273
• PubChem SID: 24885232; 162235111
• PubChem CID: 12174057

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3636
• LogD (pH = 7.4): 2.3636
• Log P: 2.3636
• Molar Refractivity: 49.2485 cm^3
• Polarizability: 21.384975 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 170 °C; 338 °F
• Density: 0.982 g/mL at 25 °C
• Refractive Index: n20/D 1.45

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C10H17BO3

DETAILS

Sigma Aldrich - 674710

Application
Alkynylboronates participate in a variety of regio- and stereoselective carbon-carbon bond forming processes including enyne cross-metathesis and the Alder ene reaction.1,2
Packaging
1, 5 g in glass bottle