(2-butoxy-4-fluorophenyl)boronic acid

• ChemBase ID: 145113
• Molecular Formular: C10H14BFO3
• Molecular Mass: 212.0257632
• Monoisotopic Mass: 212.10200293
• SMILES: B(c1ccc(cc1OCCCC)F)(O)O
• Canonical SMILES: CCCCOc1cc(F)ccc1B(O)O
• InChI: InChI=1S/C10H14BFO3/c1-2-3-6-15-10-7-8(12)4-5-9(10)11(13)14/h4-5,7,13-14H,2-3,6H2,1H3
• InChIKey: PLWSVNYQYXGJJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-butoxy-4-fluorophenyl)boronic acid
• IUPAC Traditional name: 2-butoxy-4-fluorophenylboronic acid
• Synonyms: 2-Butoxy-4-fluorophenylboronic acid; 2-n-Butoxy-4-fluorobenzeneboronic acid; 2-BUTOXY-4-FLUOROPHENYLBORONIC ACID; 2-丁氧基-4-氟苯基硼酸

Database IDs

• CAS Number: 480438-61-7
• MDL Number: MFCD06798052
• PubChem SID: 162239323; 24880187
• PubChem CID: 16217204

CALCULATED PROPERTIES

• Acid pKa: 8.451653
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7335174
• LogD (pH = 7.4): 2.6972473
• Log P: 2.734
• Molar Refractivity: 51.1567 cm^3
• Polarizability: 21.263851 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-93 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: H3C(CH2)3OC6H3(F)B(OH)2

DETAILS

Sigma Aldrich - 564532

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