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

• ChemBase ID: 75151
• Molecular Formular: C15H21BO4
• Molecular Mass: 276.13584
• Monoisotopic Mass: 276.15328955
• SMILES: O=C(c1cccc(c1)B1OC(C(O1)(C)C)(C)C)OCC
• Canonical SMILES: CCOC(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H21BO4/c1-6-18-13(17)11-8-7-9-12(10-11)16-19-14(2,3)15(4,5)20-16/h7-10H,6H2,1-5H3
• InChIKey: RQKGHIGGSFNVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 269410-00-6
• MDL Number: MFCD03093896
• PubChem SID: 24874624; 162040069
• PubChem CID: 2773966

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: 30.258238 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-44 °C(lit.); 40-44°C
• Flash Point: 110 °C; 110°C; 230 °F

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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): C15H21BO4

DETAILS

Sigma Aldrich - 527548

Packaging
1 g in glass bottle