(2,6-difluoro-3-propoxyphenyl)boronic acid

• ChemBase ID: 142746
• Molecular Formular: C9H11BF2O3
• Molecular Mass: 215.9896464
• Monoisotopic Mass: 216.07693105
• SMILES: B(c1c(ccc(c1F)OCCC)F)(O)O
• Canonical SMILES: CCCOc1ccc(c(c1F)B(O)O)F
• InChI: InChI=1S/C9H11BF2O3/c1-2-5-15-7-4-3-6(11)8(9(7)12)10(13)14/h3-4,13-14H,2,5H2,1H3
• InChIKey: AGDROYNYQZNERV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-difluoro-3-propoxyphenyl)boronic acid
• IUPAC Traditional name: 2,6-difluoro-3-propoxyphenylboronic acid
• Synonyms: 2,6-Difluoro-3-propoxyphenylboronic acid; 2,6-DIFLUORO-3-PROPOXYPHENYLBORONIC ACID; 2,6-二氟-3-丙氧基苯硼酸

Database IDs

• CAS Number: 849062-14-2
• MDL Number: MFCD07369752
• PubChem SID: 24883701; 162236972
• PubChem CID: 16217880

CALCULATED PROPERTIES

• Acid pKa: 7.593009
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4737272
• LogD (pH = 7.4): 2.262437
• Log P: 2.4772
• Molar Refractivity: 46.7721 cm^3
• Polarizability: 19.217192 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: 91-94 °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): C9H11BF2O3

DETAILS

Sigma Aldrich - 652172

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