[2,4-dibromo-5-(hydroxymethyl)phenyl]boronic acid

• ChemBase ID: 298267
• Molecular Formular: C7H7BBr2O3
• Molecular Mass: 309.74768
• Monoisotopic Mass: 307.88549848
• SMILES: B(c1cc(c(cc1Br)Br)CO)(O)O
• Canonical SMILES: OCc1cc(B(O)O)c(cc1Br)Br
• InChI: InChI=1S/C7H7BBr2O3/c9-6-2-7(10)5(8(12)13)1-4(6)3-11/h1-2,11-13H,3H2
• InChIKey: ACABWIYBOODLFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,4-dibromo-5-(hydroxymethyl)phenyl]boronic acid
• IUPAC Traditional name: 2,4-dibromo-5-(hydroxymethyl)phenylboronic acid
• Synonyms: 2,4-Dibromo-5-methoxybenzeneboronic acid; 2,4-二溴-5-甲氧基苯硼酸

Database IDs

• CAS Number: 89677-46-3
• MDL Number: MFCD06659860
• PubChem SID: 180683798
• PubChem CID: 73995438

CALCULATED PROPERTIES

• Acid pKa: 8.408768
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3875675
• LogD (pH = 7.4): 2.3477058
• Log P: 2.3881
• Molar Refractivity: 52.665 cm^3
• Polarizability: 21.985455 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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: 97%