(3-bromo-2-ethoxy-5-fluorophenyl)boronic acid

• ChemBase ID: 142024
• Molecular Formular: C8H9BBrFO3
• Molecular Mass: 262.8686632
• Monoisotopic Mass: 261.98121477
• SMILES: B(c1cc(cc(c1OCC)Br)F)(O)O
• Canonical SMILES: CCOc1c(Br)cc(cc1B(O)O)F
• InChI: InChI=1S/C8H9BBrFO3/c1-2-14-8-6(9(12)13)3-5(11)4-7(8)10/h3-4,12-13H,2H2,1H3
• InChIKey: VCQYFCFOYYCYJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-2-ethoxy-5-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-bromo-2-ethoxy-5-fluorophenylboronic acid
• Synonyms: 3-Bromo-2-ethoxy-5-fluorophenylboronic acid; 3-BROMO-2-ETHOXY-5-FLUOROPHENYLBORONIC ACID; 3-溴-2-乙氧基-5-氟苯基硼酸

Database IDs

• CAS Number: 352534-82-8
• MDL Number: MFCD05865158
• PubChem SID: 24878611; 162236255
• PubChem CID: 16217050

CALCULATED PROPERTIES

• Acid pKa: 8.170261
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6599782
• LogD (pH = 7.4): 2.593141
• Log P: 2.6609
• Molar Refractivity: 49.6545 cm^3
• Polarizability: 20.608774 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-110 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: BrC6H2OC2H5B(OH)2

DETAILS

Sigma Aldrich - 542512

Other Notes
Contains varying amounts of anhydride
Packaging
1 g in glass bottle