(4-butoxy-3-fluorophenyl)boronic acid

• ChemBase ID: 145043
• Molecular Formular: C10H14BFO3
• Molecular Mass: 212.0257632
• Monoisotopic Mass: 212.10200293
• SMILES: B(c1ccc(c(c1)F)OCCCC)(O)O
• Canonical SMILES: CCCCOc1ccc(cc1F)B(O)O
• InChI: InChI=1S/C10H14BFO3/c1-2-3-6-15-10-5-4-8(11(13)14)7-9(10)12/h4-5,7,13-14H,2-3,6H2,1H3
• InChIKey: JVHCUZXLXOUYHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-butoxy-3-fluorophenyl)boronic acid
• IUPAC Traditional name: 4-butoxy-3-fluorophenylboronic acid
• Synonyms: 4-Butoxy-3-fluorophenylboronic acid; 4-BUTOXY-3-FLUOROPHENYLBORONIC ACID; 4-丁氧基-3-氟苯基硼酸

Database IDs

• CAS Number: 156487-13-7
• MDL Number: MFCD06411286
• PubChem SID: 162239253; 24880150
• PubChem CID: 16217199

CALCULATED PROPERTIES

• Acid pKa: 8.722654
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7337413
• LogD (pH = 7.4): 2.713924
• Log P: 2.734
• Molar Refractivity: 51.1567 cm^3
• Polarizability: 21.26271 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-96 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 564079

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