(4-bromo-2,5-dimethylphenyl)boronic acid

• ChemBase ID: 32832
• Molecular Formular: C8H10BBrO2
• Molecular Mass: 228.8788
• Monoisotopic Mass: 227.99572196
• SMILES: c1(c(cc(c(c1)C)Br)C)B(O)O
• Canonical SMILES: OB(c1cc(C)c(cc1C)Br)O
• InChI: InChI=1S/C8H10BBrO2/c1-5-4-8(10)6(2)3-7(5)9(11)12/h3-4,11-12H,1-2H3
• InChIKey: FUVZURQKCDUKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2,5-dimethylphenyl)boronic acid
• IUPAC Traditional name: 4-bromo-2,5-dimethylphenylboronic acid
• Synonyms: 4-Bromo-2,5-dimethylphenylboronic acid; 4-Bromo-2,5-dimethylbenzeneboronic acid; 4-Bromo-2,5-dimethylphenylboronic acid; 4-Bromo-2,5-dimethybenzeneboronic acid; 4-溴-2,5-二甲基苯硼酸

Database IDs

• CAS Number: 130870-00-7
• MDL Number: MFCD04115647
• PubChem SID: 160996139
• PubChem CID: 3775186

CALCULATED PROPERTIES

• Acid pKa: 8.811023
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.365789
• LogD (pH = 7.4): 3.3495512
• Log P: 3.366
• Molar Refractivity: 48.3087 cm^3
• Polarizability: 19.864143 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-202°C

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• 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: 96%; 98%