2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate

• ChemBase ID: 75173
• Molecular Formular: C14H19BO4
• Molecular Mass: 262.10926
• Monoisotopic Mass: 262.13763949
• SMILES: O=C(C)Oc1ccccc1B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC(=O)Oc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BO4/c1-10(16)17-12-9-7-6-8-11(12)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3
• InChIKey: KFBOKXXUJHAZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate
• IUPAC Traditional name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate
• Synonyms: 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate; 2-Acetoxybenzeneboronic acid, pinacol ester; 2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL ACETATE; 2-Acetoxyphenylboronic acid pinacol ester; 醋酸-2-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯酯; 2-乙酰氧基苯硼酸频哪醇酯

Database IDs

• CAS Number: 480424-68-8
• MDL Number: MFCD03453062
• PubChem SID: 24880532; 162040091
• PubChem CID: 2774001

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3993
• LogD (pH = 7.4): 3.3993
• Log P: 3.3993
• Molar Refractivity: 66.8455 cm^3
• Polarizability: 28.427633 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46.7-47.4°C; 47-51 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: C6H4OCOCH3BO2C2(CH3)4

DETAILS

Sigma Aldrich - 570184

Packaging
5 g in glass bottle