[2-(bromomethyl)-4-fluorophenyl]boronic acid

• ChemBase ID: 94333
• Molecular Formular: C7H7BBrFO2
• Molecular Mass: 232.8426832
• Monoisotopic Mass: 231.97065008
• SMILES: BrCc1cc(ccc1B(O)O)F
• Canonical SMILES: BrCc1cc(F)ccc1B(O)O
• InChI: InChI=1S/C7H7BBrFO2/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-3,11-12H,4H2
• InChIKey: SAHGEZUSQVBFDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(bromomethyl)-4-fluorophenyl]boronic acid
• IUPAC Traditional name: 2-(bromomethyl)-4-fluorophenylboronic acid
• Synonyms: 2-(Bromomethyl)-4-fluorobenzeneboronic acid 97%; 2-Bromomethyl-4-fluorophenylboronic acid; 2-Borono-5-fluorobenzyl bromide; 2-Bromomethyl-4-fluorobenzeneboronic acid; 2-BROMOMETHYL-4-FLUOROPHENYLBORONIC ACID; 2-溴甲基-4-氟苯硼酸

Database IDs

• CAS Number: 850568-01-3
• MDL Number: MFCD06659867
• PubChem SID: 162080987
• PubChem CID: 44717311

CALCULATED PROPERTIES

• Acid pKa: 8.704007
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.45373
• LogD (pH = 7.4): 2.4330642
• Log P: 2.454
• Molar Refractivity: 43.6703 cm^3
• Polarizability: 17.946619 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-171°C; 169-171°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%