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

• ChemBase ID: 298179
• Molecular Formular: C9H10BF3O3
• Molecular Mass: 233.9801096
• Monoisotopic Mass: 234.06750924
• SMILES: B(c1ccc(c(c1)C(F)(F)F)C)(O)O.C=O
• Canonical SMILES: OB(c1ccc(c(c1)C(F)(F)F)C)O.C=O
• InChI: InChI=1S/C8H8BF3O2.CH2O/c1-5-2-3-6(9(13)14)4-7(5)8(10,11)12;1-2/h2-4,13-14H,1H3;1H2
• InChIKey: CNKHCXDOECDPOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methyl-3-(trifluoromethyl)phenyl]boronic acid; formaldehyde
• IUPAC Traditional name: 4-methyl-3-(trifluoromethyl)phenylboronic acid; formaldehyde
• Synonyms: 4-Ethoxy-3-(trifluoromethyl)benzeneboronic acid; 4-乙氧基-3-(三氟甲基)苯硼酸

Database IDs

• CAS Number: 871329-83-8
• MDL Number: MFCD07363789
• PubChem SID: 180683710
• PubChem CID: 71307085

CALCULATED PROPERTIES

• Acid pKa: 8.778792
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9895728
• LogD (pH = 7.4): 2.9721096
• Log P: 2.9898
• Molar Refractivity: 41.6184 cm^3
• Polarizability: 16.506721 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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: 98%