[4-chloro-3-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 32843
• Molecular Formular: C7H5BClF3O2
• Molecular Mass: 224.3726096
• Monoisotopic Mass: 224.00232214
• SMILES: c1(cc(c(cc1)Cl)C(F)(F)F)B(O)O
• Canonical SMILES: OB(c1ccc(c(c1)C(F)(F)F)Cl)O
• InChI: InChI=1S/C7H5BClF3O2/c9-6-2-1-4(8(13)14)3-5(6)7(10,11)12/h1-3,13-14H
• InChIKey: XHKNQBNGLMOTDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-chloro-3-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-chloro-3-(trifluoromethyl)phenylboronic acid
• Synonyms: 4-Chloro-3-(trifluoromethyl)phenylboronic acid; 4-Chloro-3-(trifluoromethyl)benzeneboronic acid; 4-Chloro-3-(trifluoromethyl)phenylboronic acid; 4-Chloro-3-(trifluoromethyl)benzeneboronic acid; 4-氯-3-三氟甲基苯硼酸

Database IDs

• CAS Number: 176976-42-4
• MDL Number: MFCD03094999
• PubChem SID: 160996150
• PubChem CID: 2782671

CALCULATED PROPERTIES

• Acid pKa: 8.656965
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0402992
• LogD (pH = 7.4): 3.0173318
• Log P: 3.0406
• Molar Refractivity: 41.382 cm^3
• Polarizability: 16.803133 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 96%; 98%