[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 32864
• Molecular Formular: C7H5BF4O2
• Molecular Mass: 207.9180128
• Monoisotopic Mass: 208.03187268
• SMILES: c1(cc(c(cc1)F)C(F)(F)F)B(O)O
• Canonical SMILES: OB(c1ccc(c(c1)C(F)(F)F)F)O
• InChI: InChI=1S/C7H5BF4O2/c9-6-2-1-4(8(13)14)3-5(6)7(10,11)12/h1-3,13-14H
• InChIKey: GUJYFCBXDUPORN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-fluoro-3-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-fluoro-3-(trifluoromethyl)phenylboronic acid
• Synonyms: 4-Fluoro-3-(trifluoromethyl)phenylboronic acid; 5-Borono-2-fluorobenzotrifluoride; 4-Fluoro-3-(trifluoromethyl)benzeneboronic acid 98%; 4-Fluoro-3-(trifluoromethyl)benzeneboronic acid; 4-氟-3-(三氟甲基)苯硼酸

Database IDs

• CAS Number: 182344-23-6
• MDL Number: MFCD07363787
• PubChem SID: 160996171
• PubChem CID: 17750051

CALCULATED PROPERTIES

• Acid pKa: 8.703866
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.66183
• LogD (pH = 7.4): 2.6411576
• Log P: 2.6621
• Molar Refractivity: 36.7936 cm^3
• Polarizability: 14.70331 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-174°C; 170-174°C; 207-210°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT, KEEP COLD
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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: 95%; 98%