2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane

• ChemBase ID: 302446
• Molecular Formular: C16H24B2O4
• Molecular Mass: 301.98136
• Monoisotopic Mass: 302.18607005
• SMILES: B1(OCC(CO1)(C)C)c1ccc(cc1)B1OCC(CO1)(C)C
• Canonical SMILES: CC1(C)COB(OC1)c1ccc(cc1)B1OCC(CO1)(C)C
• InChI: InChI=1S/C16H24B2O4/c1-15(2)9-19-17(20-10-15)13-5-7-14(8-6-13)18-21-11-16(3,4)12-22-18/h5-8H,9-12H2,1-4H3
• InChIKey: XDODHEZHZCJSML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
• Synonyms: 1,4-Benzenediboronic acid bis-2,2-dimethyltrimethylene ester; 2,2'-(1,4-Phenylene)bis(5,5-dimethyl-1,3,2-dioxaborinane); 1,4-Benzenediboronic acid bis(neopentyl glycol) ester; 1,4-苯二硼酸双(新戊二醇)酯

Database IDs

• CAS Number: 5565-36-6
• MDL Number: MFCD01075726
• Beilstein Number: 2952607

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.109
• LogD (pH = 7.4): 6.109
• Log P: 6.109
• Molar Refractivity: 76.3896 cm^3
• Polarizability: 33.98861 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 231-233°C

Safety Information

• Safety Statements: 22-24/25
• TSCA Listed: 否

Product Information

• Purity: 99%