(2-fluoro-4-formylphenyl)boronic acid

• ChemBase ID: 142465
• Molecular Formular: C7H6BFO3
• Molecular Mass: 167.9301432
• Monoisotopic Mass: 168.03940267
• SMILES: B(c1ccc(cc1F)C=O)(O)O
• Canonical SMILES: O=Cc1ccc(c(c1)F)B(O)O
• InChI: InChI=1S/C7H6BFO3/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-4,11-12H
• InChIKey: OAEJODVYVOAOPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-4-formylphenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-4-formylphenylboronic acid
• Synonyms: 2-Fluoro-4-formylphenylboronic acid; 2-FLUORO-4-FORMYLPHENYLBORONIC ACID; 2-氟-4-甲酰基苯基硼酸

Database IDs

• CAS Number: 871126-22-6
• MDL Number: MFCD07367058
• PubChem SID: 24884280; 162236694
• PubChem CID: 16218045

CALCULATED PROPERTIES

• Acid pKa: 8.044527
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4535689
• LogD (pH = 7.4): 1.3664463
• Log P: 1.4548
• Molar Refractivity: 37.4039 cm^3
• Polarizability: 15.178825 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-178 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥95.0%; 98%
• Empirical Formula (Hill Notation): C7H6BFO3

DETAILS

Sigma Aldrich - 657344

Other Notes
Contains varying amounts of anhydride
Packaging
2, 10 g in glass bottle