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

• ChemBase ID: 98068
• Molecular Formular: C8H8BF3O3
• Molecular Mass: 219.9535296
• Monoisotopic Mass: 220.05185918
• SMILES: B(c1cc(cc(c1)C(F)(F)F)OC)(O)O
• Canonical SMILES: COc1cc(cc(c1)C(F)(F)F)B(O)O
• InChI: InChI=1S/C8H8BF3O3/c1-15-7-3-5(8(10,11)12)2-6(4-7)9(13)14/h2-4,13-14H,1H3
• InChIKey: GKEMDZIGTOAZRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-methoxy-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-methoxy-5-(trifluoromethyl)phenylboronic acid
• Synonyms: 3-Methoxy-5-(trifluoromethyl)benzeneboronic acid 98%; 3-Methoxy-5-(trifluoromethyl)benzeneboronic acid; 3-Methoxy-5-(trifluoroMethyl)phenylboronic acid; 3-甲氧基-5-(三氟甲基)苯硼酸

Database IDs

• CAS Number: 871332-97-7
• MDL Number: MFCD08056362
• PubChem SID: 162084534
• PubChem CID: 44717590

CALCULATED PROPERTIES

• Acid pKa: 8.563416
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.269527
• LogD (pH = 7.4): 2.2412198
• Log P: 2.2699
• Molar Refractivity: 43.0404 cm^3
• Polarizability: 17.3476 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-162°C; 159-162°C

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: 97%; 98%