(3-bromo-2-ethoxy-5-methylphenyl)boronic acid

• ChemBase ID: 139452
• Molecular Formular: C9H12BBrO3
• Molecular Mass: 258.90478
• Monoisotopic Mass: 258.00628664
• SMILES: B(c1cc(cc(c1OCC)Br)C)(O)O
• Canonical SMILES: CCOc1c(Br)cc(cc1B(O)O)C
• InChI: InChI=1S/C9H12BBrO3/c1-3-14-9-7(10(12)13)4-6(2)5-8(9)11/h4-5,12-13H,3H2,1-2H3
• InChIKey: BTBLZNZUELXCOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-2-ethoxy-5-methylphenyl)boronic acid
• IUPAC Traditional name: 3-bromo-2-ethoxy-5-methylphenylboronic acid
• Synonyms: 3-Bromo-2-ethoxy-5-methylphenylboronic acid; 3-BROMO-2-ETHOXY-5-METHYLPHENYLBORONIC ACID; 3-溴-2-乙氧基-5-甲基苯基硼酸

Database IDs

• CAS Number: 870718-00-6
• MDL Number: MFCD05664336
• PubChem SID: 24881624; 162233700
• PubChem CID: 16217494

CALCULATED PROPERTIES

• Acid pKa: 8.357271
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9880004
• LogD (pH = 7.4): 2.9433737
• Log P: 2.9886
• Molar Refractivity: 54.4793 cm^3
• Polarizability: 22.502213 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 98%
• Linear Formula: BrC6H2(OC2H5)(CH3)B(OH)2

DETAILS

Sigma Aldrich - 596299

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