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

• ChemBase ID: 142242
• Molecular Formular: C7H7BBrFO3
• Molecular Mass: 248.8420832
• Monoisotopic Mass: 247.9655647
• SMILES: B(c1cc(cc(c1OC)Br)F)(O)O
• Canonical SMILES: COc1c(Br)cc(cc1B(O)O)F
• InChI: InChI=1S/C7H7BBrFO3/c1-13-7-5(8(11)12)2-4(10)3-6(7)9/h2-3,11-12H,1H3
• InChIKey: FUSHKJRKYBGAQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-5-fluoro-2-methoxyphenyl)boronic acid
• IUPAC Traditional name: 3-bromo-5-fluoro-2-methoxyphenylboronic acid
• Synonyms: 3-Bromo-5-fluoro-2-methoxyphenylboronic acid; 3-BROMO-5-FLUORO-2-METHOXYPHENYLBORONIC ACID; 3-溴-5-氟-2-甲氧基苯硼酸

Database IDs

• CAS Number: 352525-85-0
• MDL Number: MFCD06411347
• PubChem SID: 162236472; 24882670
• PubChem CID: 16217678

CALCULATED PROPERTIES

• Acid pKa: 8.173102
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3174841
• LogD (pH = 7.4): 2.2510507
• Log P: 2.3184
• Molar Refractivity: 44.9059 cm^3
• Polarizability: 18.819664 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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): C7H7BBrFO3

DETAILS

Sigma Aldrich - 645176

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