(5-bromo-2-ethoxyphenyl)boronic acid

• ChemBase ID: 136705
• Molecular Formular: C8H10BBrO3
• Molecular Mass: 244.8782
• Monoisotopic Mass: 243.99063658
• SMILES: B(c1cc(ccc1OCC)Br)(O)O
• Canonical SMILES: CCOc1ccc(cc1B(O)O)Br
• InChI: InChI=1S/C8H10BBrO3/c1-2-13-8-4-3-6(10)5-7(8)9(11)12/h3-5,11-12H,2H2,1H3
• InChIKey: PMWQJPWDAQROND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2-ethoxyphenyl)boronic acid
• IUPAC Traditional name: 5-bromo-2-ethoxyphenylboronic acid
• Synonyms: 5-Bromo-2-ethoxyphenylboronic acid; 5-BROMO-2-ETHOXYPHENYLBORONIC ACID; 5-溴-2-乙氧基苯基硼酸

Database IDs

• CAS Number: 352525-82-7
• MDL Number: MFCD03427002
• PubChem SID: 162230975; 24873657
• PubChem CID: 3364575

CALCULATED PROPERTIES

• Acid pKa: 8.334621
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5207684
• LogD (pH = 7.4): 2.4738798
• Log P: 2.5214
• Molar Refractivity: 49.4381 cm^3
• Polarizability: 20.753807 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-129 °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%
• Linear Formula: C6H3BrOCH2CH3B(OH)2

DETAILS

Sigma Aldrich - 512826

General description
Contains varying amounts of anhydride.
Packaging
5 g in glass bottle