(2-fluoro-6-methoxyphenyl)boronic acid

• ChemBase ID: 32746
• Molecular Formular: C7H8BFO3
• Molecular Mass: 169.9460232
• Monoisotopic Mass: 170.05505274
• SMILES: c1(c(cccc1OC)F)B(O)O
• Canonical SMILES: COc1cccc(c1B(O)O)F
• InChI: InChI=1S/C7H8BFO3/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,10-11H,1H3
• InChIKey: XOVMDVZAWWQSDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-6-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-6-methoxyphenylboronic acid
• Synonyms: 2-Fluoro-6-methoxyphenylboronic acid; 2-Fluoro-6-methoxyphenylboronic acid; 2-Fluoro-6-methoxybenzeneboronic acid; 2-Borono-3-fluoroanisole; 2-Fluoro-6-methoxybenzeneboronic acid 96%; 2-Fluoro-6-methyloxyphenylboronic acid; 6-Fluoro-2-methoxyphenylboronic acid; 2-Fluoro-6-methoxyphenylboronic acid; 2-氟-6-甲氧基苯硼酸

Database IDs

• CAS Number: 78495-63-3
• MDL Number: MFCD02179483
• PubChem SID: 160996053; 24873655
• PubChem CID: 3294524

CALCULATED PROPERTIES

• Acid pKa: 7.895692
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5248667
• LogD (pH = 7.4): 1.4066845
• Log P: 1.5266
• Molar Refractivity: 37.2831 cm^3
• Polarizability: 15.786595 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C; 120-125 °C(lit.); 124-126°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: FC6H3(OCH3)B(OH)2

DETAILS

Sigma Aldrich - 512761

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of functionally selective allosteric modulators of GABAA receptors1
• Suzuki cross-coupling reaction2,3
• Preparation of inhibitors of the checkpoint kinase Wee14