[4-chloro-2-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 32839
• Molecular Formular: C7H5BClF3O2
• Molecular Mass: 224.3726096
• Monoisotopic Mass: 224.00232214
• SMILES: c1(c(cc(cc1)Cl)C(F)(F)F)B(O)O
• Canonical SMILES: Clc1ccc(c(c1)C(F)(F)F)B(O)O
• InChI: InChI=1S/C7H5BClF3O2/c9-4-1-2-6(8(13)14)5(3-4)7(10,11)12/h1-3,13-14H
• InChIKey: YAPBOBGBYQQYHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-chloro-2-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-chloro-2-(trifluoromethyl)phenylboronic acid
• Synonyms: 4-Chloro-2-(trifluoromethyl)phenylboronic acid; 4-Chloro-2-(trifluoromethyl)benzeneboronic acid; 4-Chloro-2-trifluoromethylphenylboronic acid; 2-Borono-5-chlorobenzotrifluoride; 4-Chloro-2-(trifluoromethyl)benzeneboronic acid 98%; 4-Chloro-2-(trifluoromethyl)phenylboronic acid; 4-氯-2-(三氟甲基)苯硼酸

Database IDs

• CAS Number: 313545-41-4; 254993-59-4
• MDL Number: MFCD04973086
• PubChem SID: 160996146
• PubChem CID: 2763244

CALCULATED PROPERTIES

• Acid pKa: 8.370485
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0400183
• LogD (pH = 7.4): 2.996664
• Log P: 3.0406
• Molar Refractivity: 41.382 cm^3
• Polarizability: 16.793352 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-182°C; 70-72°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• 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: 97%; 98%