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

• ChemBase ID: 32673
• Molecular Formular: C7H5BClF3O2
• Molecular Mass: 224.3726096
• Monoisotopic Mass: 224.00232214
• SMILES: c1(c(cc(cc1)C(F)(F)F)Cl)B(O)O
• Canonical SMILES: OB(c1ccc(cc1Cl)C(F)(F)F)O
• InChI: InChI=1S/C7H5BClF3O2/c9-6-3-4(7(10,11)12)1-2-5(6)8(13)14/h1-3,13-14H
• InChIKey: JKSUCAFAUNSPLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 254993-59-4
• EC Number: 000-000-0
• MDL Number: MFCD02684337
• Beilstein Number: 9263388
• PubChem SID: 160995980
• PubChem CID: 2783251

CALCULATED PROPERTIES

• Acid pKa: 8.380962
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0400321
• LogD (pH = 7.4): 2.9976606
• Log P: 3.0406
• Molar Refractivity: 41.382 cm^3
• Polarizability: 16.795921 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C

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: 95%; 96%; 98%