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

• ChemBase ID: 32615
• Molecular Formular: C7H7BF2O3
• Molecular Mass: 187.9364864
• Monoisotopic Mass: 188.04563092
• SMILES: c1(c(ccc(c1F)OC)F)B(O)O
• Canonical SMILES: COc1ccc(c(c1F)B(O)O)F
• InChI: InChI=1S/C7H7BF2O3/c1-13-5-3-2-4(9)6(7(5)10)8(11)12/h2-3,11-12H,1H3
• InChIKey: WSRQWTCBDHWVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-difluoro-3-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2,6-difluoro-3-methoxyphenylboronic acid
• Synonyms: 2,6-Difluoro-5-methoxyphenylboronic acid; 2,6-Difluoro-3-methoxybenzeneboronic acid; 2,6-Difluoro-3-methoxyphenylboronic acid; 2,6-DIFLUORO-3-METHOXYPHENYLBORONIC ACID; 2,6-二氟-3-甲氧基苯硼酸

Database IDs

• CAS Number: 870779-02-5
• MDL Number: MFCD06657880
• PubChem SID: 24883699; 160995922
• PubChem CID: 2783131

CALCULATED PROPERTIES

• Acid pKa: 7.5938296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6626337
• LogD (pH = 7.4): 1.4516582
• Log P: 1.6661
• Molar Refractivity: 37.4995 cm^3
• Polarizability: 15.605258 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-114 °C(lit.); 112-114°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95%; 98%
• Empirical Formula (Hill Notation): C7H7BF2O3

DETAILS

Sigma Aldrich - 652164

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