(2-ethoxy-4,5-difluorophenyl)boronic acid

• ChemBase ID: 142365
• Molecular Formular: C8H9BF2O3
• Molecular Mass: 201.9630664
• Monoisotopic Mass: 202.06128099
• SMILES: B(c1cc(c(cc1OCC)F)F)(O)O
• Canonical SMILES: CCOc1cc(F)c(cc1B(O)O)F
• InChI: InChI=1S/C8H9BF2O3/c1-2-14-8-4-7(11)6(10)3-5(8)9(12)13/h3-4,12-13H,2H2,1H3
• InChIKey: DIDGIGNOIJJEGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethoxy-4,5-difluorophenyl)boronic acid
• IUPAC Traditional name: 2-ethoxy-4,5-difluorophenylboronic acid
• Synonyms: 4,5-Difluoro-2-ethoxyphenylboronic acid; 4,5-二氟-2-乙氧基苯硼酸

Database IDs

• CAS Number: 870778-87-3
• MDL Number: MFCD07784347
• PubChem SID: 162236595; 24883794
• PubChem CID: 16217892

CALCULATED PROPERTIES

• Acid pKa: 8.294268
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.007907
• LogD (pH = 7.4): 1.956717
• Log P: 2.0086
• Molar Refractivity: 42.2481 cm^3
• Polarizability: 17.40316 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-140 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C8H9BF2O3

DETAILS

Sigma Aldrich - 650943

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle