2-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

• ChemBase ID: 291246
• Molecular Formular: C13H16BFO3
• Molecular Mass: 250.0737432
• Monoisotopic Mass: 250.11765299
• SMILES: O=Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1F
• Canonical SMILES: O=Cc1cc(ccc1F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H16BFO3/c1-12(2)13(3,4)18-14(17-12)10-5-6-11(15)9(7-10)8-16/h5-8H,1-4H3
• InChIKey: RRKWTJBMMUWQDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
• IUPAC Traditional name: 2-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
• Synonyms: 2-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde; 2-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde; 4-Fluoro-3-formylbenzeneboronic acid pinacol ester; 4-氟-3-甲醛基苯硼酸频哪酯

Database IDs

• CAS Number: 443776-94-1
• MDL Number: MFCD11846346
• PubChem SID: 180676777
• PubChem CID: 11436620

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: 25.568663 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: 95+%; 96%