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

• ChemBase ID: 87867
• Molecular Formular: C14H20BBrO3
• Molecular Mass: 327.0218
• Monoisotopic Mass: 326.0688869
• SMILES: O1B(c2ccc(cc2)OCCBr)OC(C1(C)C)(C)C
• Canonical SMILES: BrCCOc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H20BBrO3/c1-13(2)14(3,4)19-15(18-13)11-5-7-12(8-6-11)17-10-9-16/h5-8H,9-10H2,1-4H3
• InChIKey: NTTOMYNPPZBRBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-bromoethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[4-(2-bromoethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(4-(2-Bromoethoxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-(2-Bromoethoxy)phenylboronic acid pinacol ester; 4-(2-Bromoethoxy)benzeneboronic acid pinacol ester; 2-[4-(2-Bromoethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-(2-Bromoethoxy)benzeneboronic acid, pinacol ester 98%; 4-(2-溴乙氧基)苯硼酸频哪酯

Database IDs

• CAS Number: 913836-27-8
• MDL Number: MFCD09027285
• PubChem SID: 162074907
• PubChem CID: 44119155

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4146
• LogD (pH = 7.4): 4.4146
• Log P: 4.4146
• Molar Refractivity: 74.5031 cm^3
• Polarizability: 31.007595 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92°C; 90-92°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• TSCA Listed: 否

Product Information

• Purity: 98%