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

• ChemBase ID: 64993
• Molecular Formular: C19H23BO3
• Molecular Mass: 310.19512
• Monoisotopic Mass: 310.174025
• SMILES: c1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)OCc1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C19H23BO3/c1-18(2)19(3,4)23-20(22-18)16-12-8-9-13-17(16)21-14-15-10-6-5-7-11-15/h5-13H,14H2,1-4H3
• InChIKey: OYMQYMSYMNEKLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzyloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[2-(benzyloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-Benzyloxyphenylboronic acid pinacol ester; 2-BENZYLOXYPHENYLBORONIC ACID, PINACOL ESTER; 2-Benzyloxyphenylboronic acid pinacol ester; 2-(2-Benzyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-(Benzyloxy)phenylboronic acid pinacol ester; 2-(2-苄氧基苯基)-4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷; 2-苄氧基苯硼酸频哪醇酯

Database IDs

• CAS Number: 1027757-13-6
• MDL Number: MFCD03001334
• PubChem SID: 24881491; 162030732
• PubChem CID: 3525007

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4243
• LogD (pH = 7.4): 5.4243
• Log P: 5.4243
• Molar Refractivity: 86.7889 cm^3
• Polarizability: 36.1306 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 100-104 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C19H23BO3

DETAILS

Sigma Aldrich - 594245

Packaging
5 g in glass bottle