(2-bromophenyl)boronic acid

• ChemBase ID: 22595
• Molecular Formular: C6H6BBrO2
• Molecular Mass: 200.82564
• Monoisotopic Mass: 199.96442183
• SMILES: c1ccc(c(c1)B(O)O)Br
• Canonical SMILES: OB(c1ccccc1Br)O
• InChI: InChI=1S/C6H6BBrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H
• InChIKey: PLVCYMZAEQRYHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromophenyl)boronic acid
• IUPAC Traditional name: 2-bromophenylboronic acid
• Synonyms: 2-Bromophenylboronic acid; 2-Bromobenzeneboronic acid; 2-Bromophenylboronic acid; 2-Bromobenzeneboronic acid; o-Bromophenylboronic acid; 2-Bromophenylboronic acid; 2-溴苯硼酸

Database IDs

• CAS Number: 244205-40-1
• EC Number: 000-000-0
• MDL Number: MFCD01114672
• Beilstein Number: 8542615
• PubChem SID: 24870934; 160985902
• PubChem CID: 2773294

CALCULATED PROPERTIES

• Acid pKa: 8.473545
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4311411
• LogD (pH = 7.4): 2.3965845
• Log P: 2.4316
• Molar Refractivity: 38.2263 cm^3
• Polarizability: 16.381231 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110°C; 108-110°C; 113 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: ≥95.0%; 98%
• Linear Formula: BrC6H4B(OH)2

DETAILS

Sigma Aldrich - 473804

Other Notes
Contains varying amounts of anhydride
Packaging
5, 25 g in glass bottle