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

• ChemBase ID: 142743
• Molecular Formular: C11H20BClO2
• Molecular Mass: 230.5393
• Monoisotopic Mass: 230.12448796
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/CCCCl
• Canonical SMILES: ClCCC/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H20BClO2/c1-10(2)11(3,4)15-12(14-10)8-6-5-7-9-13/h6,8H,5,7,9H2,1-4H3/b8-6+
• InChIKey: FYHBHADHHWPOFL-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-5-chloropent-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[(1E)-5-chloropent-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: (E)-5-Chloro-1-penteneboronic acid pinacol ester; E-2-(5-Chloro-pent-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-2-(5-Chloro-pent-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-5-Chloro-1-penteneboronic acid pinacol ester; trans-5-Chloro-1-penten-1-ylboronic acid pinacol ester; (E)-5-氯-1-戊烯硼酸频哪醇酯; E-2-(5-氯-戊-1-烯基)-4,4,5,5-四甲基-1,3,2-二氧杂环硼戊烷; 反-5-氯-1-戊烯硼酸频哪醇酯; 反-2-(5-氯-戊-1-烯基)-4,4,5,5-四甲基-1,3,2-二氧杂环硼戊烷; 反-5-氯-1-戊烯-1-基硼酸频哪醇酯

Database IDs

• CAS Number: 154820-95-8
• MDL Number: MFCD07784355
• PubChem SID: 24883688; 162236969
• PubChem CID: 11128132

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9627
• LogD (pH = 7.4): 3.9627
• Log P: 3.9627
• Molar Refractivity: 59.5763 cm^3
• Polarizability: 25.20384 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.004 g/mL at 25 °C
• Refractive Index: n20/D 1.4630

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H20BClO2

DETAILS

Sigma Aldrich - 652067

Packaging
1, 5, 25 g in glass bottle