[3-(trifluoromethyl)phenyl]boronic acid; formaldehyde

• ChemBase ID: 298356
• Molecular Formular: C8H8BF3O3
• Molecular Mass: 219.9535296
• Monoisotopic Mass: 220.05185918
• SMILES: B(c1cccc(c1)C(F)(F)F)(O)O.C=O
• Canonical SMILES: OB(c1cccc(c1)C(F)(F)F)O.O=C
• InChI: InChI=1S/C7H6BF3O2.CH2O/c9-7(10,11)5-2-1-3-6(4-5)8(12)13;1-2/h1-4,12-13H;1H2
• InChIKey: MSRRJQFSNQUZQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trifluoromethyl)phenyl]boronic acid; formaldehyde
• IUPAC Traditional name: 3-(trifluoromethyl)phenylboronic acid; formaldehyde
• Synonyms: 3-(2,2,2-Trifluoroethoxy)benzeneboronic acid; 3-(2,2,2-三氟乙氧基)苯硼酸

Database IDs

• CAS Number: 850593-08-7
• MDL Number: MFCD07363846
• PubChem SID: 180683887
• PubChem CID: 73995525

CALCULATED PROPERTIES

• Acid pKa: 8.664526
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5223043
• LogD (pH = 7.4): 2.4997232
• Log P: 2.5226
• Molar Refractivity: 36.5772 cm^3
• Polarizability: 14.783776 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-129°C

Safety Information

• 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: 97%