(2,6-dibromo-3-methoxyphenyl)boronic acid

• ChemBase ID: 76655
• Molecular Formular: C7H7BBr2O3
• Molecular Mass: 309.74768
• Monoisotopic Mass: 307.88549848
• SMILES: B(c1c(c(ccc1Br)OC)Br)(O)O
• Canonical SMILES: COc1ccc(c(c1Br)B(O)O)Br
• InChI: InChI=1S/C7H7BBr2O3/c1-13-5-3-2-4(9)6(7(5)10)8(11)12/h2-3,11-12H,1H3
• InChIKey: CCRLWBYZCYCUAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dibromo-3-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2,6-dibromo-3-methoxyphenylboronic acid
• Synonyms: (2,6-Dibromo-5-methoxy)benzeneboronic acid; 2,6-DIBROMO-3-METHOXYPHENYLBORONIC ACID; 2,6-Dibromo-3-methoxybenzeneboronic acid; 2,6-二溴-3-甲氧基苯硼酸

Database IDs

• CAS Number: 850567-93-0
• MDL Number: MFCD06659861
• PubChem SID: 162041559
• PubChem CID: 44118535

CALCULATED PROPERTIES

• Acid pKa: 8.105082
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.969629
• LogD (pH = 7.4): 2.8928962
• Log P: 2.9707
• Molar Refractivity: 52.3123 cm^3
• Polarizability: 22.044691 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-110°C; 106-110°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%; 98%