(2-fluoro-5-formylphenyl)boronic acid

• ChemBase ID: 32742
• Molecular Formular: C7H6BFO3
• Molecular Mass: 167.9301432
• Monoisotopic Mass: 168.03940267
• SMILES: c1(c(ccc(c1)C=O)F)B(O)O
• Canonical SMILES: O=Cc1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C7H6BFO3/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-4,11-12H
• InChIKey: SQSWYWCEKCVQEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-5-formylphenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-5-formylphenylboronic acid
• Synonyms: 2-Fluoro-5-formylbenzeneboronic acid; 2-Fluoro-5-formylphenylboronic acid; 3-Borono-4-fluorobenzaldehyde; 2-Fluoro-5-formylphenylboronic acid; 2-Fluoro-5-formylbenzeneboronic acid; 2-氟-5-甲酰苯硼酸

Database IDs

• CAS Number: 352534-79-3
• MDL Number: MFCD03095100
• PubChem SID: 160996049
• PubChem CID: 2763240

CALCULATED PROPERTIES

• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.080891
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4536678
• LogD (pH = 7.4): 1.3729272
• Log P: 1.4548
• Molar Refractivity: 37.4039 cm^3
• Polarizability: 15.177494 Å^3

PROPERTIES

Physical Property

• Melting Point: 168-171°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%