(2,3-difluoro-5-nitrophenyl)boronic acid

• ChemBase ID: 99470
• Molecular Formular: C6H4BF2NO4
• Molecular Mass: 202.9080664
• Monoisotopic Mass: 203.02014445
• SMILES: B(c1c(c(cc(c1)[N+](=O)[O-])F)F)(O)O
• Canonical SMILES: OB(c1cc(cc(c1F)F)[N+](=O)[O-])O
• InChI: InChI=1S/C6H4BF2NO4/c8-5-2-3(10(13)14)1-4(6(5)9)7(11)12/h1-2,11-12H
• InChIKey: AARSYRVYLRWEBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-difluoro-5-nitrophenyl)boronic acid
• IUPAC Traditional name: 2,3-difluoro-5-nitrophenylboronic acid
• Synonyms: 2,3-Difluoro-5-nitrobenzeneboronic acid; (2,3-Difluoro-5-nitrophenyl)boronic acid; 2,3-Difluoro-5-nitrobenzeneboronic acid; 2,3-二氟-5-硝基苯硼酸

Database IDs

• CAS Number: 957060-82-1
• MDL Number: MFCD09027242
• PubChem SID: 162085735
• PubChem CID: 44717668

CALCULATED PROPERTIES

• Acid pKa: 7.7153196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8697771
• LogD (pH = 7.4): 1.701552
• Log P: 1.8724
• Molar Refractivity: 37.3568 cm^3
• Polarizability: 15.169279 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-106°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 98%