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

• ChemBase ID: 32829
• Molecular Formular: C19H23BO3
• Molecular Mass: 310.19512
• Monoisotopic Mass: 310.174025
• SMILES: c1(ccc(cc1)OCc1ccccc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C19H23BO3/c1-18(2)19(3,4)23-20(22-18)16-10-12-17(13-11-16)21-14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3
• InChIKey: KMKOKPUXZWBMEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[4-(benzyloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 4-Benzyloxybenzeneboronic acid, pinacol ester 98%; 4-Benzyloxyphenylboronic acid pinacol ester; 4-Benzyloxyphenylboronic acid, pinacol ester; 4-Benzyloxyphenylboronic acid pinacol ester; 2-(4-Benzyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-(Benzyloxy)phenylboronic acid pinacol ester; 2-(4-苄氧基苯基)-4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷; 4-苄氧基苯硼酸频哪醇酯

Database IDs

• CAS Number: 754226-40-9
• MDL Number: MFCD04974107
• PubChem SID: 160996136; 24881486
• PubChem CID: 5057427

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: 36.12826 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 81-85 °C(lit.); 87.5°C

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Keep Cold
• 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 - 594148

Packaging
5 g in glass bottle