(2-fluoro-3-formylphenyl)boronic acid

• ChemBase ID: 142298
• Molecular Formular: C7H6BFO3
• Molecular Mass: 167.9301432
• Monoisotopic Mass: 168.03940267
• SMILES: B(c1cccc(c1F)C=O)(O)O
• Canonical SMILES: O=Cc1cccc(c1F)B(O)O
• InChI: InChI=1S/C7H6BFO3/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-4,11-12H
• InChIKey: YJXJCPZHXDDRNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 849061-98-9
• MDL Number: MFCD07369725
• PubChem SID: 24883400; 162236528
• PubChem CID: 16217829

CALCULATED PROPERTIES

• Acid pKa: 8.100155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4537168
• LogD (pH = 7.4): 1.3761792
• Log P: 1.4548
• Molar Refractivity: 37.4039 cm^3
• Polarizability: 15.179506 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-105 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 645788

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle
Application
Reactant involved in Suzuki-Miyaura coupling reactions for synthesis of aryl-substituted oxabenzindoles and methanobenzindoles1