(3-chloro-4-fluoro-5-nitrophenyl)boronic acid

• ChemBase ID: 100756
• Molecular Formular: C6H4BClFNO4
• Molecular Mass: 219.3626632
• Monoisotopic Mass: 218.99059391
• SMILES: Clc1c(c(cc(c1)B(O)O)[N+](=O)[O-])F
• Canonical SMILES: OB(c1cc(Cl)c(c(c1)[N+](=O)[O-])F)O
• InChI: InChI=1S/C6H4BClFNO4/c8-4-1-3(7(11)12)2-5(6(4)9)10(13)14/h1-2,11-12H
• InChIKey: FSLZXVIDAWGPGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-fluoro-5-nitrophenyl)boronic acid
• IUPAC Traditional name: 3-chloro-4-fluoro-5-nitrophenylboronic acid
• Synonyms: 3-Chloro-4-fluoro-5-nitrobenzeneboronic acid 95%; 3-Chloro-4-fluoro-5-nitrophenylboronic acid; 3-Chloro-4-fluoro-5-nitrobenzeneboronic acid; 3-CHLORO-4-FLUORO-5-NITROBENZENEBORONIC ACID; 3-氯-4-氟-5-硝基苯硼酸

Database IDs

• CAS Number: 850568-73-9
• MDL Number: MFCD06659837
• PubChem SID: 162087419
• PubChem CID: 44717771

CALCULATED PROPERTIES

• Acid pKa: 8.36634
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2503128
• LogD (pH = 7.4): 2.2065644
• Log P: 2.2509
• Molar Refractivity: 41.9452 cm^3
• Polarizability: 17.302372 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-124°C; 120-124°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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: 95%; 98%