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

• ChemBase ID: 140639
• Molecular Formular: C10H13BBrFO3
• Molecular Mass: 290.9218232
• Monoisotopic Mass: 290.0125149
• SMILES: B(c1c(ccc(c1Br)OCCCC)F)(O)O
• Canonical SMILES: CCCCOc1ccc(c(c1Br)B(O)O)F
• InChI: InChI=1S/C10H13BBrFO3/c1-2-3-6-16-8-5-4-7(13)9(10(8)12)11(14)15/h4-5,14-15H,2-3,6H2,1H3
• InChIKey: RMDWMUWZAKPUFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1072951-95-1
• MDL Number: MFCD08276824
• PubChem SID: 24884557; 162234880
• PubChem CID: 16218128

CALCULATED PROPERTIES

• Acid pKa: 7.8307915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.523788
• LogD (pH = 7.4): 3.3893056
• Log P: 3.5258
• Molar Refractivity: 58.7795 cm^3
• Polarizability: 24.206299 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-100 °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 - 661945

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle