3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

• ChemBase ID: 301077
• Molecular Formular: C13H16BFO3
• Molecular Mass: 250.0737432
• Monoisotopic Mass: 250.11765299
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1F)C=O
• Canonical SMILES: O=Cc1ccc(c(c1)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H16BFO3/c1-12(2)13(3,4)18-14(17-12)10-6-5-9(8-16)7-11(10)15/h5-8H,1-4H3
• InChIKey: GUCARQAICCYFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
• IUPAC Traditional name: 3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
• Synonyms: 2-Fluoro-4-formylphenylboronic acid pinacol ester; 2-Fluoro-4-formylbenzeneboronic acid pinacol ester

Database IDs

• MDL Number: MFCD18732921

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7154
• LogD (pH = 7.4): 3.7154
• Log P: 3.7154
• Molar Refractivity: 62.5135 cm^3
• Polarizability: 25.570568 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%