(3-bromo-5-fluoro-2-propoxyphenyl)boronic acid

• ChemBase ID: 145121
• Molecular Formular: C9H11BBrFO3
• Molecular Mass: 276.8952432
• Monoisotopic Mass: 275.99686483
• SMILES: B(c1cc(cc(c1OCCC)Br)F)(O)O
• Canonical SMILES: CCCOc1c(Br)cc(cc1B(O)O)F
• InChI: InChI=1S/C9H11BBrFO3/c1-2-3-15-9-7(10(13)14)4-6(12)5-8(9)11/h4-5,13-14H,2-3H2,1H3
• InChIKey: XOBLNJQYFCQQTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-5-fluoro-2-propoxyphenyl)boronic acid
• IUPAC Traditional name: 3-bromo-5-fluoro-2-propoxyphenylboronic acid
• Synonyms: 3-Bromo-5-fluoro-2-propoxyphenylboronic acid; 3-BROMO-5-FLUORO-2-PROPOXYPHENYLBORONIC ACID; 3-溴-5-氟-2-丙氧基苯硼酸

Database IDs

• CAS Number: 868272-84-8
• MDL Number: MFCD07369707
• PubChem SID: 162239331; 24880256
• PubChem CID: 16217218

CALCULATED PROPERTIES

• Acid pKa: 8.170044
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1285777
• LogD (pH = 7.4): 3.0617096
• Log P: 3.1295
• Molar Refractivity: 54.1785 cm^3
• Polarizability: 22.404707 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-56 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H11BBrFO3

DETAILS

Sigma Aldrich - 565784

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