(3-chloro-2-fluorophenyl)boronic acid

• ChemBase ID: 100755
• Molecular Formular: C6H5BClFO2
• Molecular Mass: 174.3651032
• Monoisotopic Mass: 174.0055157
• SMILES: Fc1c(cccc1Cl)B(O)O
• Canonical SMILES: OB(c1cccc(c1F)Cl)O
• InChI: InChI=1S/C6H5BClFO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,10-11H
• InChIKey: SUYRGLRWMPEARP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-chloro-2-fluorophenylboronic acid
• Synonyms: 3-Chloro-2-fluorobenzeneboronic acid; 2-Fluoro-3-chlorophenylboronic acid; 3-Chloro-2-fluorobenzeneboronic acid; 3-Chloro-2-fluorophenylboronic acid; 3-CHLORO-2-FLUOROPHENYLBORONIC ACID; 3-Chloro-2-fluorophenylboronic acid; 3-Chloro-2-fluorobenzeneboronic acid; 3-氯-2-氟苯硼酸

Database IDs

• CAS Number: 352535-82-1
• MDL Number: MFCD05664224
• PubChem SID: 24879652; 162087807
• PubChem CID: 16217158

CALCULATED PROPERTIES

• Acid pKa: 8.113963
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2962506
• LogD (pH = 7.4): 2.220937
• Log P: 2.2973
• Molar Refractivity: 35.6247 cm^3
• Polarizability: 15.20631 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 °C (dec.)(lit.); 223°C°C; 240-242°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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: 97%; 98%
• Linear Formula: ClC6H3(F)B(OH)2

DETAILS

Sigma Aldrich - 557226

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