(3-bromo-5-ethoxyphenyl)boronic acid

• ChemBase ID: 142687
• Molecular Formular: C8H10BBrO3
• Molecular Mass: 244.8782
• Monoisotopic Mass: 243.99063658
• SMILES: B(c1cc(cc(c1)Br)OCC)(O)O
• Canonical SMILES: CCOc1cc(cc(c1)Br)B(O)O
• InChI: InChI=1S/C8H10BBrO3/c1-2-13-8-4-6(9(11)12)3-7(10)5-8/h3-5,11-12H,2H2,1H3
• InChIKey: FCUBWEOZVDXVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-5-ethoxyphenyl)boronic acid
• IUPAC Traditional name: 3-bromo-5-ethoxyphenylboronic acid
• Synonyms: 5-Bromo-3-ethoxyphenylboronic acid; 5-BROMO-3-ETHOXYPHENYLBORONIC ACID; 5-溴-3-乙氧基苯基硼酸

Database IDs

• CAS Number: 849062-02-8
• MDL Number: MFCD07369739
• PubChem SID: 162236913; 24883806
• PubChem CID: 16217901

CALCULATED PROPERTIES

• Acid pKa: 8.573247
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5210352
• LogD (pH = 7.4): 2.4933414
• Log P: 2.5214
• Molar Refractivity: 49.4381 cm^3
• Polarizability: 20.752384 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• 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): C8H10BBrO3

DETAILS

Sigma Aldrich - 651192

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