2-[(1E)-6-chlorohex-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 142691
• Molecular Formular: C12H22BClO2
• Molecular Mass: 244.56588
• Monoisotopic Mass: 244.14013802
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/CCCCCl
• Canonical SMILES: ClCCCC/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H22BClO2/c1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10-14/h7,9H,5-6,8,10H2,1-4H3/b9-7+
• InChIKey: FNDLLXXDZTUGLB-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-6-chlorohex-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[(1E)-6-chlorohex-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: (E)-6-Chloro-1-hexenylboronic acid pinacol ester; trans-6-Chloro-1-hexen-1-ylboronic acid pinacol ester; (E)-6-氯-1-己烯基硼酸频哪醇酯; 反式-6-氯-1-己烯-1-基硼酸频哪醇酯

Database IDs

• CAS Number: 197313-32-9
• MDL Number: MFCD08276777
• PubChem SID: 24884005; 162236917
• PubChem CID: 11086027

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.359
• LogD (pH = 7.4): 4.359
• Log P: 4.359
• Molar Refractivity: 64.1773 cm^3
• Polarizability: 27.044268 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-42 °C(lit.)

Safety Information

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

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C12H22BClO2

DETAILS

Sigma Aldrich - 653950

Packaging
1, 5 g in glass bottle