(3,5-difluoro-4-formylphenyl)boronic acid

• ChemBase ID: 32762
• Molecular Formular: C7H5BF2O3
• Molecular Mass: 185.9206064
• Monoisotopic Mass: 186.02998086
• SMILES: c1c(c(c(cc1B(O)O)F)C=O)F
• Canonical SMILES: O=Cc1c(F)cc(cc1F)B(O)O
• InChI: InChI=1S/C7H5BF2O3/c9-6-1-4(8(12)13)2-7(10)5(6)3-11/h1-3,12-13H
• InChIKey: XWZOKATWICIEMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-difluoro-4-formylphenyl)boronic acid
• IUPAC Traditional name: 3,5-difluoro-4-formylphenylboronic acid
• Synonyms: 3,5-Difluoro-4-formylbenzeneboronic acid; 3,5-Difluoro-4-formylphenylboronic acid; 3,5-Difluoro-4-formylphenylboronic acid; 2,3-二氟-4-甲酰基苯硼酸

Database IDs

• CAS Number: 870718-11-9
• MDL Number: MFCD07784344
• PubChem SID: 160996069; 24882737
• PubChem CID: 16217708

CALCULATED PROPERTIES

• Acid pKa: 8.33939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5936753
• LogD (pH = 7.4): 1.5472726
• Log P: 1.5943
• Molar Refractivity: 37.6203 cm^3
• Polarizability: 15.011325 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255-260 °C; 255-260°CC

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95%
• Linear Formula: C6H2F2CHOB(OH)2

DETAILS

Sigma Aldrich - 635782

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of pyrazolopyrimidinamine derivatives as tyrosine and phosphinositide kinase inhibitors1
• Preparation of boronate based D-glucose sensors2