(2-fluoro-4-methoxyphenyl)boronic acid

• ChemBase ID: 32738
• Molecular Formular: C7H8BFO3
• Molecular Mass: 169.9460232
• Monoisotopic Mass: 170.05505274
• SMILES: c1(c(cc(cc1)OC)F)B(O)O
• Canonical SMILES: COc1ccc(c(c1)F)B(O)O
• InChI: InChI=1S/C7H8BFO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,10-11H,1H3
• InChIKey: ULUIXJDBPYBAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-4-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-4-methoxyphenylboronic acid
• Synonyms: 2-Fluoro-4-methoxyphenylboronic acid; 4-Borono-3-fluoroanisole; 2-Fluoro-4-methoxybenzeneboronic acid; 2-Fluoro-4-methoxyphenylboronic acid; 2-Fluoro-4-methoxybenzeneboronic acid; 2-氟-4-甲氧基苯硼酸

Database IDs

• CAS Number: 162101-31-7
• MDL Number: MFCD04039323
• Beilstein Number: 9192698
• PubChem SID: 160996045
• PubChem CID: 15789384

CALCULATED PROPERTIES

• Acid pKa: 8.318227
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5259441
• LogD (pH = 7.4): 1.4773502
• Log P: 1.5266
• Molar Refractivity: 37.2831 cm^3
• Polarizability: 15.784427 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117.5°C

Safety Information

• Storage Warning: 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: P280G-P305+P351+P338

Product Information

• Purity: 98%