[2-(propan-2-yloxy)-5-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 94421
• Molecular Formular: C10H12BF3O3
• Molecular Mass: 248.0066896
• Monoisotopic Mass: 248.0831593
• SMILES: B(c1c(ccc(c1)C(F)(F)F)OC(C)C)(O)O
• Canonical SMILES: CC(Oc1ccc(cc1B(O)O)C(F)(F)F)C
• InChI: InChI=1S/C10H12BF3O3/c1-6(2)17-9-4-3-7(10(12,13)14)5-8(9)11(15)16/h3-6,15-16H,1-2H3
• InChIKey: CHIZGUWFZKIYSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(propan-2-yloxy)-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-isopropoxy-5-(trifluoromethyl)phenylboronic acid
• Synonyms: (2-ISOPROPOXY-5-TRIFLUOROMETHYLPHENYL)BORONIC ACID; 2-Isopropoxy-5-(trifluoromethyl)benzeneboronic acid; 2-Isopropoxy-5-(trifluoromethyl)benzeneboronic acid 98%; 2-异丙氧基-5-(三氟甲基)苯硼酸

Database IDs

• CAS Number: 850593-12-3
• MDL Number: MFCD07363786
• PubChem SID: 162081075
• PubChem CID: 44717207

CALCULATED PROPERTIES

• Acid pKa: 8.3184805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0248444
• LogD (pH = 7.4): 2.9762783
• Log P: 3.0255
• Molar Refractivity: 52.2078 cm^3
• Polarizability: 20.937206 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-68°C; 66-68°C

Safety Information

• Storage Warning: Irritant
• 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: 96%; 98%