(5-fluoro-3-formyl-2-methoxyphenyl)boronic acid

• ChemBase ID: 140761
• Molecular Formular: C8H8BFO4
• Molecular Mass: 197.9561232
• Monoisotopic Mass: 198.04996736
• SMILES: B(c1cc(cc(c1OC)C=O)F)(O)O
• Canonical SMILES: O=Cc1cc(F)cc(c1OC)B(O)O
• InChI: InChI=1S/C8H8BFO4/c1-14-8-5(4-11)2-6(10)3-7(8)9(12)13/h2-4,12-13H,1H3
• InChIKey: NRUGZYHSZKKPJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoro-3-formyl-2-methoxyphenyl)boronic acid
• IUPAC Traditional name: 5-fluoro-3-formyl-2-methoxyphenylboronic acid
• Synonyms: 5-Fluoro-3-formyl-2-methoxyphenylboronic acid; 5-氟-3-甲酰基-2-甲氧基苯硼酸

Database IDs

• CAS Number: 1072951-73-5
• MDL Number: MFCD09265144
• PubChem SID: 24885586; 162235001
• PubChem CID: 16218361

CALCULATED PROPERTIES

• Acid pKa: 8.148524
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2011309
• LogD (pH = 7.4): 1.131131
• Log P: 1.2021
• Molar Refractivity: 43.8671 cm^3
• Polarizability: 17.739712 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-148 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C8H8BFO4

DETAILS

Sigma Aldrich - 680699

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