[2-fluoro-6-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 99420
• Molecular Formular: C7H5BF4O2
• Molecular Mass: 207.9180128
• Monoisotopic Mass: 208.03187268
• SMILES: B(c1c(cccc1C(F)(F)F)F)(O)O
• Canonical SMILES: OB(c1c(F)cccc1C(F)(F)F)O
• InChI: InChI=1S/C7H5BF4O2/c9-5-3-1-2-4(7(10,11)12)6(5)8(13)14/h1-3,13-14H
• InChIKey: TXBRJTKFAYXKMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-6-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-fluoro-6-(trifluoromethyl)phenylboronic acid
• Synonyms: 2-Fluoro-6-(trifluoromethyl)benzeneboronic acid; 2-FLUORO-6-(TRIFLUOROMETHYL)PHENYLBORONIC ACID; 2-Fluor-6-(trifluormethyl)-phenylboronsäure; 2-Fluoro-6-(trifluoromethyl)phenylboronic acid; 2-氟-6-(三氟甲基)苯硼酸

Database IDs

• CAS Number: 313545-34-5
• MDL Number: MFCD07781239
• PubChem SID: 24879727; 162085688
• PubChem CID: 16217168

CALCULATED PROPERTIES

• Acid pKa: 7.8563223
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6602027
• LogD (pH = 7.4): 2.5323548
• Log P: 2.6621
• Molar Refractivity: 36.7936 cm^3
• Polarizability: 14.706934 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-119 °C

Safety Information

• Storage Warning: Irritant
• 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): C7H5BF4O2

DETAILS

Sigma Aldrich - 558192

General description
May contain varying amounts of anhydride
Packaging
1 g in glass bottle