(2-butoxy-5-fluorophenyl)boronic acid

• ChemBase ID: 145114
• Molecular Formular: C10H14BFO3
• Molecular Mass: 212.0257632
• Monoisotopic Mass: 212.10200293
• SMILES: B(c1cc(ccc1OCCCC)F)(O)O
• Canonical SMILES: CCCCOc1ccc(cc1B(O)O)F
• InChI: InChI=1S/C10H14BFO3/c1-2-3-6-15-10-5-4-8(12)7-9(10)11(13)14/h4-5,7,13-14H,2-3,6H2,1H3
• InChIKey: ILEICROJFBXMNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-butoxy-5-fluorophenyl)boronic acid
• IUPAC Traditional name: 2-butoxy-5-fluorophenylboronic acid
• Synonyms: 2-Butoxy-5-fluorophenylboronic acid; 2-BUTOXY-5-FLUOROPHENYLBORONIC ACID; 2-丁氧基-5-氟苯基硼酸

Database IDs

• CAS Number: 480438-62-8
• MDL Number: MFCD05664232
• PubChem SID: 24880188; 162239324
• PubChem CID: 16217205

CALCULATED PROPERTIES

• Acid pKa: 8.244591
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.733223
• LogD (pH = 7.4): 2.6762285
• Log P: 2.734
• Molar Refractivity: 51.1567 cm^3
• Polarizability: 21.264471 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-66 °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%
• Empirical Formula (Hill Notation): C10H14BFO3

DETAILS

Sigma Aldrich - 564540

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