ethyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

• ChemBase ID: 75150
• Molecular Formular: C15H21BO4
• Molecular Mass: 276.13584
• Monoisotopic Mass: 276.15328955
• SMILES: B1(c2c(cccc2)C(=O)OCC)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CCOC(=O)c1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H21BO4/c1-6-18-13(17)11-9-7-8-10-12(11)16-19-14(2,3)15(4,5)20-16/h7-10H,6H2,1-5H3
• InChIKey: RFBZWPFBCXBBJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC Traditional name: ethyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• Synonyms: Ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate; 2-ETHOXYCARBONYLPHENYLBORONIC ACID PINACOL ESTER; 2-(Ethoxycarbonyl)phenylboronic acid pinacol ester; 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid ethyl ester; 2-(Ethoxycarbonyl)benzeneboronic acid pinacol ester; 2-Carboethoxyphenylboronic acid pinacol ester; Ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate; 2-Ethoxycarbonylphenylboronic acid pinacol ester; 2-(4,4,5,5-四甲基-1,3,2-二氧硼戊烷-2-基)苯甲酸乙酯; 2-碳乙氧基苯硼酸频哪醇酯; 2-乙氧羰基苯硼酸频哪醇酯

Database IDs

• CAS Number: 269409-99-6
• MDL Number: MFCD03453660
• PubChem SID: 162040068; 24880531
• PubChem CID: 2773962

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3905
• LogD (pH = 7.4): 4.3905
• Log P: 4.3905
• Molar Refractivity: 72.487 cm^3
• Polarizability: 30.260803 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-62°C; 60-65 °C

Safety Information

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

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H4COOCH2CH3BO2C2(CH3)4

DETAILS

Sigma Aldrich - 570168

Packaging
1, 5 g in glass bottle