[3-(dihydroxyboranyl)-5-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 98197
• Molecular Formular: C7H7B2F3O4
• Molecular Mass: 233.7452896
• Monoisotopic Mass: 234.04825416
• SMILES: B(c1cc(cc(c1)C(F)(F)F)B(O)O)(O)O
• Canonical SMILES: OB(c1cc(cc(c1)C(F)(F)F)B(O)O)O
• InChI: InChI=1S/C7H7B2F3O4/c10-7(11,12)4-1-5(8(13)14)3-6(2-4)9(15)16/h1-3,13-16H
• InChIKey: LLTMRPLEYJEOIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dihydroxyboranyl)-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(dihydroxyboranyl)-5-(trifluoromethyl)phenylboronic acid
• Synonyms: 5-(Trifluoromethyl)benzene-1,3-diboronic acid 98%; 5-Trifluoromethyl-1,3-phenylenediboronic acid; 5-三氟甲基-1,3-苯二硼酸

Database IDs

• CAS Number: 913835-35-5
• MDL Number: MFCD08235085
• PubChem SID: 162084650
• PubChem CID: 44717607

CALCULATED PROPERTIES

• Acid pKa: 8.239121
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.115013
• LogD (pH = 7.4): 2.0559144
• Log P: 2.1158
• Molar Refractivity: 41.1227 cm^3
• Polarizability: 18.08746 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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: 98%