2-(9,9-dimethyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 144209
• Molecular Formular: C21H25BO2
• Molecular Mass: 320.233
• Monoisotopic Mass: 320.19476044
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc2c(c1)C(c1c2cccc1)(C)C
• Canonical SMILES: CC1(C)c2cc(ccc2c2c1cccc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C21H25BO2/c1-19(2)17-10-8-7-9-15(17)16-12-11-14(13-18(16)19)22-23-20(3,4)21(5,6)24-22/h7-13H,1-6H3
• InChIKey: DAZFRJAIIUPRQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(9,9-dimethyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(9,9-Dimethyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; FL-BE; 9,9-Dimethylfluorene-2-boronic acid pinacol ester

Database IDs

• CAS Number: 569343-09-5
• MDL Number: MFCD08704229
• PubChem SID: 162238426
• PubChem CID: 45358694

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.3826
• LogD (pH = 7.4): 6.3826
• Log P: 6.3826
• Molar Refractivity: 104.0466 cm^3
• Polarizability: 39.772503 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 130-135 °C

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C21H25BO2

DETAILS

Sigma Aldrich - 729280

Packaging
1 g in glass bottle