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

• ChemBase ID: 142381
• Molecular Formular: C10H17BO3
• Molecular Mass: 196.05118
• Monoisotopic Mass: 196.1270748
• SMILES: B1(OC(C(O1)(C)C)(C)C)C1=CCCO1
• Canonical SMILES: CC1(C)OB(OC1(C)C)C1=CCCO1
• InChI: InChI=1S/C10H17BO3/c1-9(2)10(3,4)14-11(13-9)8-6-5-7-12-8/h6H,5,7H2,1-4H3
• InChIKey: QLKFMGAHJYGUES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dihydrofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(4,5-dihydrofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(4,5-Dihydrofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4,5-Dihydro-5-furylboronic acid pinacol ester; 2,3-Dihydro-5-furylboronic acid pinacol ester; 2-(4,5-二氢呋喃-2-基)-4,4,5,5-四甲基-1,3,2-二氧杂硼烷; 4,5-二氢-5-呋喃基硼酸频哪醇酯; 2,3-二氢-5-呋喃基硼酸频哪醇酯

Database IDs

• CAS Number: 1046812-02-5
• MDL Number: MFCD11656065
• PubChem SID: 162236611
• PubChem CID: 46739754

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8015
• LogD (pH = 7.4): 2.8015
• Log P: 2.8015
• Molar Refractivity: 59.5993 cm^3
• Polarizability: 21.510925 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.018 g/mL at 25 °C
• Refractive Index: n20/D 1.467

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H17BO3

DETAILS

Sigma Aldrich - 698571

Packaging
1, 5 g in glass bottle