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

• ChemBase ID: 142228
• Molecular Formular: C10H13BBrFO3
• Molecular Mass: 290.9218232
• Monoisotopic Mass: 290.0125149
• SMILES: B(c1cc(cc(c1OCCCC)Br)F)(O)O
• Canonical SMILES: CCCCOc1c(Br)cc(cc1B(O)O)F
• InChI: InChI=1S/C10H13BBrFO3/c1-2-3-4-16-10-8(11(14)15)5-7(13)6-9(10)12/h5-6,14-15H,2-4H2,1H3
• InChIKey: DREJEOAXSCRYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-2-butoxy-5-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-bromo-2-butoxy-5-fluorophenylboronic acid
• Synonyms: 3-BROMO-2-BUTOXY-5-FLUOROPHENYLBORONIC ACID; 3-Bromo-2-butoxy-5-fluorophenylboronic acid; 3-溴-2-丁氧基-5-氟苯硼酸

Database IDs

• CAS Number: 352534-85-1
• MDL Number: MFCD06411282
• PubChem SID: 24878613; 162236458
• PubChem CID: 16217052

CALCULATED PROPERTIES

• Acid pKa: 8.170036
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5248775
• LogD (pH = 7.4): 3.4580085
• Log P: 3.5258
• Molar Refractivity: 58.7795 cm^3
• Polarizability: 24.20625 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-70 °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: BrC6H2(F)(O(CH2)3CH3)BOH)2

DETAILS

Sigma Aldrich - 542539

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