(2-butoxy-6-fluorophenyl)boronic acid

• ChemBase ID: 142060
• Molecular Formular: C10H14BFO3
• Molecular Mass: 212.0257632
• Monoisotopic Mass: 212.10200293
• SMILES: B(c1c(cccc1F)OCCCC)(O)O
• Canonical SMILES: CCCCOc1cccc(c1B(O)O)F
• InChI: InChI=1S/C10H14BFO3/c1-2-3-7-15-9-6-4-5-8(12)10(9)11(13)14/h4-6,13-14H,2-3,7H2,1H3
• InChIKey: YWSPOYUEAHISTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-butoxy-6-fluorophenyl)boronic acid
• IUPAC Traditional name: 2-butoxy-6-fluorophenylboronic acid
• Synonyms: 2-BUTOXY-6-FLUOROPHENYLBORONIC ACID; 2-Butoxy-6-fluorophenylboronic acid; 2-丁氧基-6-氟苯基硼酸

Database IDs

• CAS Number: 870777-19-8
• MDL Number: MFCD06798079
• PubChem SID: 24883027; 162236291
• PubChem CID: 16217762

CALCULATED PROPERTIES

• Acid pKa: 7.892466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7322538
• LogD (pH = 7.4): 2.6133027
• Log P: 2.734
• Molar Refractivity: 51.1567 cm^3
• Polarizability: 21.266401 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-87 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H14BFO3

DETAILS

Sigma Aldrich - 639427

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