4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane

• ChemBase ID: 75166
• Molecular Formular: C12H17BO2
• Molecular Mass: 204.07318
• Monoisotopic Mass: 204.13216018
• SMILES: B1(c2ccccc2)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccccc1
• InChI: InChI=1S/C12H17BO2/c1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h5-9H,1-4H3
• InChIKey: KKLCYBZPQDOFQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
• Synonyms: (4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzene; Benzeneboronic acid, pinacol ester; (Pinacolboryl)benzene; Pinacol phenylboronate; cyclic tetramethylethylene ester benzeneboronic acid; 4,4,5,5-Tetramethyl-2-phenyl-1,3,2-dioxaborolane; Phenylboronic acid pinacol ester; 4,4,5,5-Tetramethyl-2-phenyl-1,3,2-dioxaborolane; (4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZENE; 4,4,5,5-四甲基-2-苯基-1,3,2-二氧杂硼烷; 苯硼酸频哪醇酯

Database IDs

• CAS Number: 24388-23-6
• MDL Number: MFCD00966985
• PubChem SID: 24883506; 162040084
• PubChem CID: 570673

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9004
• LogD (pH = 7.4): 3.9004
• Log P: 3.9004
• Molar Refractivity: 55.7131 cm^3
• Polarizability: 24.014795 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-31 °C(lit.)
• Flash Point: 107 °C; 224.6 °F

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C12H17BO2

DETAILS

Sigma Aldrich - 647098

Packaging
5, 10, 50 g in glass bottle