[2-bromo-6-fluoro-3-(propan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 140647
• Molecular Formular: C9H11BBrFO3
• Molecular Mass: 276.8952432
• Monoisotopic Mass: 275.99686483
• SMILES: B(c1c(ccc(c1Br)OC(C)C)F)(O)O
• Canonical SMILES: CC(Oc1ccc(c(c1Br)B(O)O)F)C
• InChI: InChI=1S/C9H11BBrFO3/c1-5(2)15-7-4-3-6(12)8(9(7)11)10(13)14/h3-5,13-14H,1-2H3
• InChIKey: UVXVGFZUDLIHKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-bromo-6-fluoro-3-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 2-bromo-6-fluoro-3-isopropoxyphenylboronic acid
• Synonyms: 2-Bromo-6-fluoro-3-isopropoxyphenylboronic acid; 2-溴-6-氟-3-异丙氧基苯硼酸

Database IDs

• CAS Number: 1072951-75-7
• MDL Number: MFCD08276826
• PubChem SID: 24884561; 162234888
• PubChem CID: 16218132

CALCULATED PROPERTIES

• Acid pKa: 7.8300266
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0719845
• LogD (pH = 7.4): 2.937299
• Log P: 3.074
• Molar Refractivity: 54.0733 cm^3
• Polarizability: 22.404625 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-82 °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): C9H11BBrFO3

DETAILS

Sigma Aldrich - 661996

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