2-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 141530
• Molecular Formular: C15H21BO4
• Molecular Mass: 276.13584
• Monoisotopic Mass: 276.15328955
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)C1OCCO1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)C1OCCO1
• InChI: InChI=1S/C15H21BO4/c1-14(2)15(3,4)20-16(19-14)12-7-5-6-11(10-12)13-17-8-9-18-13/h5-7,10,13H,8-9H2,1-4H3
• InChIKey: SVIZIDROXRZRQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(3-(1,3-dioxolan-2-yl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 3-(1,3-Dioxolan-2-yl)phenylboronic acid pinacol ester; 2-(3-(1,3-二氧戊环-2-基)苯基)-4,4,5,5-四甲基-1,3,2-二氧杂硼烷; 3-(1,3-二氧戊环-2-基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 1257648-34-2
• MDL Number: MFCD15144798
• PubChem SID: 162235764
• PubChem CID: 71310648

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6384
• LogD (pH = 7.4): 3.6384
• Log P: 3.6384
• Molar Refractivity: 71.0923 cm^3
• Polarizability: 30.168715 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-50 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 1

Product Information

• Empirical Formula (Hill Notation): C15H21BO4

DETAILS

Sigma Aldrich - 710091

Packaging
1, 5 g in glass bottle