(3-fluoro-2-formylphenyl)boronic acid

• ChemBase ID: 142771
• Molecular Formular: C7H6BFO3
• Molecular Mass: 167.9301432
• Monoisotopic Mass: 168.03940267
• SMILES: B(c1cccc(c1C=O)F)(O)O
• Canonical SMILES: O=Cc1c(F)cccc1B(O)O
• InChI: InChI=1S/C7H6BFO3/c9-7-3-1-2-6(8(11)12)5(7)4-10/h1-4,11-12H
• InChIKey: GVHWLCYABLWGIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-2-formylphenyl)boronic acid
• IUPAC Traditional name: 3-fluoro-2-formylphenylboronic acid
• Synonyms: 3-Fluoro-2-formylphenylboronic acid; 3-FLUORO-2-FORMYLPHENYLBORONIC ACID; 3-氟-2-甲酰基苯基硼酸

Database IDs

• CAS Number: 871126-15-7
• MDL Number: MFCD10697421
• PubChem SID: 162236997
• PubChem CID: 53412038

CALCULATED PROPERTIES

• Acid pKa: 8.243769
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4540215
• LogD (pH = 7.4): 1.3969241
• Log P: 1.4548
• Molar Refractivity: 37.4039 cm^3
• Polarizability: 15.179629 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-127 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%; 98%
• Empirical Formula (Hill Notation): C7H6BFO3

DETAILS

Sigma Aldrich - 709832

General description
May contain varying amounts of anhydride
Packaging
1 g in glass bottle
Application

• Undergoes unprecedented tautomeric rearrangement in solution1