(2,3-difluoro-4-formylphenyl)boronic acid

• ChemBase ID: 32584
• Molecular Formular: C7H5BF2O3
• Molecular Mass: 185.9206064
• Monoisotopic Mass: 186.02998086
• SMILES: c1cc(c(c(c1B(O)O)F)F)C=O
• Canonical SMILES: O=Cc1ccc(c(c1F)F)B(O)O
• InChI: InChI=1S/C7H5BF2O3/c9-6-4(3-11)1-2-5(7(6)10)8(12)13/h1-3,12-13H
• InChIKey: LZNNBOWURANFDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 480424-84-8
• MDL Number: MFCD04039907
• PubChem SID: 24880631; 160995891
• PubChem CID: 3517812

CALCULATED PROPERTIES

• Acid pKa: 7.9404755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5927362
• LogD (pH = 7.4): 1.484798
• Log P: 1.5943
• Molar Refractivity: 37.6203 cm^3
• Polarizability: 15.009744 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C; >300°CC

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: F2C6H2(CHO)B(OH)2

DETAILS

Sigma Aldrich - 571377

Other Notes
Contains varying amounts of anhydride
Packaging
5 g in glass bottle