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

• ChemBase ID: 140059
• Molecular Formular: C10H13BBrFO3
• Molecular Mass: 290.9218232
• Monoisotopic Mass: 290.0125149
• SMILES: B(c1c(ccc(c1F)OCCCC)Br)(O)O
• Canonical SMILES: CCCCOc1ccc(c(c1F)B(O)O)Br
• InChI: InChI=1S/C10H13BBrFO3/c1-2-3-6-16-8-5-4-7(12)9(10(8)13)11(14)15/h4-5,14-15H,2-3,6H2,1H3
• InChIKey: FMTVZGMUUYBHRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromo-3-butoxy-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 6-bromo-3-butoxy-2-fluorophenylboronic acid
• Synonyms: 6-Bromo-3-butoxy-2-fluorophenylboronic acid; 6-溴-3-丁氧基-2-氟苯硼酸

Database IDs

• CAS Number: 1072951-88-2
• MDL Number: MFCD08276825
• PubChem SID: 162234303; 24884558
• PubChem CID: 16218129

CALCULATED PROPERTIES

• Acid pKa: 7.852687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5238867
• LogD (pH = 7.4): 3.3951123
• Log P: 3.5258
• Molar Refractivity: 58.7795 cm^3
• Polarizability: 24.19966 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-120 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C10H13BBrFO3

DETAILS

Sigma Aldrich - 661953

Other Notes
Contains varying amounts of anhydride
Packaging
2, 10 g in glass bottle