2-[(1E)-hept-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 139873
• Molecular Formular: C13H25BO2
• Molecular Mass: 224.1474
• Monoisotopic Mass: 224.19476044
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/CCCCC
• Canonical SMILES: CCCCC/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H25BO2/c1-6-7-8-9-10-11-14-15-12(2,3)13(4,5)16-14/h10-11H,6-9H2,1-5H3/b11-10+
• InChIKey: XHEDFAYNMNXKGM-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-hept-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[(1E)-hept-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: E-2-(1-Heptenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-1-Heptenylboronic acid pinacol ester; trans-1-Hepten-1-ylboronic acid pinacol ester; TRANS-1-HEPTENYLBORONIC ACID PINACOL ESTER; 反-1-庚烯基硼酸频哪醇酯; 反式-1-庚烯-1-基硼酸频哪酯; 反式-1-庚烯-1-基 硼酸频哪酯

Database IDs

• CAS Number: 169339-75-7
• MDL Number: MFCD05663884
• PubChem SID: 162234120; 24884176
• PubChem CID: 15181925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7557
• LogD (pH = 7.4): 4.7557
• Log P: 4.7557
• Molar Refractivity: 63.7986 cm^3
• Polarizability: 27.09069 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73-77 °C/0.4-0.5 mmHg; 73-77°C/0.5mm
• Flash Point: 106 °C; 106°C(223°F); 222.8 °F
• Density: 0.875; 0.875 g/mL at 25 °C
• Refractive Index: 1.445; n20/D 1.445

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C13H25BO2

DETAILS

Sigma Aldrich - 662992

Application
Substrate used in a palladium-catalyzed cross-coupling with olefins providing substituted 1,3-dienes.1
Packaging
5 g in glass bottle