4,4,5,5-tetramethyl-2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,2-dioxaborolane

• ChemBase ID: 90228
• Molecular Formular: C15H21BO4
• Molecular Mass: 276.13584
• Monoisotopic Mass: 276.15328955
• SMILES: O1C(C1)COc1ccc(cc1)B1OC(C)(C)C(O1)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)OCC1OC1
• InChI: InChI=1S/C15H21BO4/c1-14(2)15(3,4)20-16(19-14)11-5-7-12(8-6-11)17-9-13-10-18-13/h5-8,13H,9-10H2,1-4H3
• InChIKey: SMSGMQUMNANAOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-Tetramethyl-2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,2-dioxaborolane; 4-(Oxiran-2-ylmethoxy)benzeneboronic acid, pinacol ester 98%; 4-(2-Oxiranylmethoxy)benzeneboronic acid pinacol ester; 4-(2-环氧乙烷甲氧基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 664991-83-7
• MDL Number: MFCD09027286
• PubChem SID: 162077065
• PubChem CID: 44119572

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3757
• LogD (pH = 7.4): 3.3757
• Log P: 3.3757
• Molar Refractivity: 70.921 cm^3
• Polarizability: 30.16269 Å^3
• Polar Surface Area: 40.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-61°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 98%