(3-bromo-2-propoxyphenyl)boronic acid

• ChemBase ID: 139597
• Molecular Formular: C9H12BBrO3
• Molecular Mass: 258.90478
• Monoisotopic Mass: 258.00628664
• SMILES: B(c1cccc(c1OCCC)Br)(O)O
• Canonical SMILES: CCCOc1c(Br)cccc1B(O)O
• InChI: InChI=1S/C9H12BBrO3/c1-2-6-14-9-7(10(12)13)4-3-5-8(9)11/h3-5,12-13H,2,6H2,1H3
• InChIKey: QILIDAIRUWTFHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-2-propoxyphenyl)boronic acid
• IUPAC Traditional name: 3-bromo-2-propoxyphenylboronic acid
• Synonyms: 3-Bromo-2-propoxyphenylboronic acid; 3-BROMO-2-PROPOXYPHENYLBORONIC ACID; 3-溴-2-丙氧基苯基硼酸

Database IDs

• CAS Number: 848779-86-2
• MDL Number: MFCD04974114
• PubChem SID: 162233845; 24881668
• PubChem CID: 4072369

CALCULATED PROPERTIES

• Acid pKa: 8.343449
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.989381
• LogD (pH = 7.4): 2.9433866
• Log P: 2.99
• Molar Refractivity: 53.9621 cm^3
• Polarizability: 22.573278 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: BrC6H3(OCH2CH2CH3)B(OH)2

DETAILS

Sigma Aldrich - 597074

Other Notes
Contains varying amounts of anhydride.
Packaging
1, 10 g in glass bottle