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

• ChemBase ID: 142668
• Molecular Formular: C22H28B2O4
• Molecular Mass: 378.07732
• Monoisotopic Mass: 378.21737018
• SMILES: B1(OCC(CO1)(C)C)c1ccc(cc1)c1ccc(cc1)B1OCC(CO1)(C)C
• Canonical SMILES: CC1(C)COB(OC1)c1ccc(cc1)c1ccc(cc1)B1OCC(CO1)(C)C
• InChI: InChI=1S/C22H28B2O4/c1-21(2)13-25-23(26-14-21)19-9-5-17(6-10-19)18-7-11-20(12-8-18)24-27-15-22(3,4)16-28-24/h5-12H,13-16H2,1-4H3
• InChIKey: NJXUWONHNYJPMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]phenyl}-5,5-dimethyl-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-{4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]phenyl}-5,5-dimethyl-1,3,2-dioxaborinane
• Synonyms: 4,4′-Bis-(5,5-dimethyl-[1,3,2]dioxaborinane-2-yl)-biphenyl; 4,4′-Biphenyldiboronic acid bis(neopentyl) ester; Biphenyl-4,4'-diboronic acid bis-2,2-dimethyltrimethylene ester; Biphenyl-4,4'-diboronic acid bis(neopentyl glycol) ester; 4,4′-双-(5,5-二甲基-[1,3,2]二氧硼杂环-2-基)-联苯; 4,4′-联苯基二硼酸二(新戊二醇酯); 4,4'-二苯基二硼酸二频哪酯

Database IDs

• CAS Number: 5487-93-4
• MDL Number: MFCD01318103
• Beilstein Number: 2952067
• PubChem SID: 162236894
• PubChem CID: 16069320

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.7934
• LogD (pH = 7.4): 7.7934
• Log P: 7.7934
• Molar Refractivity: 101.5258 cm^3
• Polarizability: 44.99249 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 241-245 °C; 242-247°C

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• TSCA Listed: 否
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C22H28B2O4

DETAILS

Sigma Aldrich - 704318

Packaging
1 g in glass bottle