(2,6-difluoro-3-formylphenyl)boronic acid

• ChemBase ID: 142644
• Molecular Formular: C7H5BF2O3
• Molecular Mass: 185.9206064
• Monoisotopic Mass: 186.02998086
• SMILES: B(c1c(ccc(c1F)C=O)F)(O)O
• Canonical SMILES: O=Cc1ccc(c(c1F)B(O)O)F
• InChI: InChI=1S/C7H5BF2O3/c9-5-2-1-4(3-11)7(10)6(5)8(12)13/h1-3,12-13H
• InChIKey: GLQAPMRINNTHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-difluoro-3-formylphenyl)boronic acid
• IUPAC Traditional name: 2,6-difluoro-3-formylphenylboronic acid
• Synonyms: 2,6-Difluoro-3-formylphenylboronic acid; 2,6-DIFLUORO-3-FORMYLPHENYLBORONIC ACID; 2,6-二氟-3-甲酰基苯硼酸

Database IDs

• CAS Number: 849062-09-5
• MDL Number: MFCD07369756
• PubChem SID: 24883867; 162236870
• PubChem CID: 16217918

CALCULATED PROPERTIES

• Acid pKa: 7.588272
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5907892
• LogD (pH = 7.4): 1.3776792
• Log P: 1.5943
• Molar Refractivity: 37.6203 cm^3
• Polarizability: 15.012242 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-131 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H5BF2O3

DETAILS

Sigma Aldrich - 652210

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle