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

• ChemBase ID: 139499
• Molecular Formular: C7H5BF2O3
• Molecular Mass: 185.9206064
• Monoisotopic Mass: 186.02998086
• SMILES: B(c1ccc(c(c1F)C=O)F)(O)O
• Canonical SMILES: O=Cc1c(F)ccc(c1F)B(O)O
• InChI: InChI=1S/C7H5BF2O3/c9-6-2-1-5(8(12)13)7(10)4(6)3-11/h1-3,12-13H
• InChIKey: PVAWONNALJEQJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 870718-06-2
• MDL Number: MFCD04974116
• PubChem SID: 24881692; 162233747
• PubChem CID: 3288955

CALCULATED PROPERTIES

• Acid pKa: 8.152814
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5933403
• LogD (pH = 7.4): 1.5239747
• Log P: 1.5943
• Molar Refractivity: 37.6203 cm^3
• Polarizability: 15.011672 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-210 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 597406

Other Notes
Contains varying amounts of anhydride
Packaging
1, 10 g in glass bottle