3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

• ChemBase ID: 32811
• Molecular Formular: C12H17BO3
• Molecular Mass: 220.07258
• Monoisotopic Mass: 220.1270748
• SMILES: c1(cc(ccc1)O)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: Oc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BO3/c1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h5-8,14H,1-4H3
• InChIKey: MUKIFYQKIZOYKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• IUPAC Traditional name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• Synonyms: 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenol; 3-Hydroxybenzeneboronic acid, pinacol ester; 3-Hydroxyphenylboronic acid pinacol ester; 3-Hydroxyphenylboronic acid; Pinacol cyclic ester; 3-Hydroxyphenylboronic acid pinacol ester; 3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENOL; 3-(4,4,5,5-四甲基-1,3,2-二杂氧戊硼烷-2-基)苯酚; 3-羟基苯硼酸; 频哪醇环酯; 3-羟基苯硼酸频哪醇酯

Database IDs

• CAS Number: 214360-76-6
• MDL Number: MFCD02093755
• PubChem SID: 160996118; 24874281
• PubChem CID: 2734623

CALCULATED PROPERTIES

• Acid pKa: 8.870141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6158154
• LogD (pH = 7.4): 3.601571
• Log P: 3.616
• Molar Refractivity: 57.694 cm^3
• Polarizability: 24.601654 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-98 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C12H17BO3

DETAILS

Sigma Aldrich - 522562

Packaging
1, 5 g in glass bottle