(3-butoxy-2,6-difluorophenyl)boronic acid

• ChemBase ID: 142744
• Molecular Formular: C10H13BF2O3
• Molecular Mass: 230.0162264
• Monoisotopic Mass: 230.09258112
• SMILES: B(c1c(ccc(c1F)OCCCC)F)(O)O
• Canonical SMILES: CCCCOc1ccc(c(c1F)B(O)O)F
• InChI: InChI=1S/C10H13BF2O3/c1-2-3-6-16-8-5-4-7(12)9(10(8)13)11(14)15/h4-5,14-15H,2-3,6H2,1H3
• InChIKey: LWJYMUNYLKIETN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-butoxy-2,6-difluorophenyl)boronic acid
• IUPAC Traditional name: 3-butoxy-2,6-difluorophenylboronic acid
• Synonyms: 3-Butoxy-2,6-difluorophenylboronic acid; 3-BUTOXY-2,6-DIFLUOROPHENYLBORONIC ACID; 3-丁氧基-2,6-二氟苯基硼酸

Database IDs

• CAS Number: 849062-15-3
• MDL Number: MFCD07369754
• PubChem SID: 162236970; 24883704
• PubChem CID: 16217882

CALCULATED PROPERTIES

• Acid pKa: 7.593007
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.870027
• LogD (pH = 7.4): 2.6587362
• Log P: 2.8735
• Molar Refractivity: 51.3731 cm^3
• Polarizability: 21.031437 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white powder
• Melting Point: 84-94 °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): C10H13BF2O3

DETAILS

Sigma Aldrich - 652199

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