{3-bromo-2-[(3-bromophenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 142354
• Molecular Formular: C13H11BBr2O3
• Molecular Mass: 385.84364
• Monoisotopic Mass: 383.91679861
• SMILES: B(c1cccc(c1OCc1cccc(c1)Br)Br)(O)O
• Canonical SMILES: Brc1cccc(c1)COc1c(Br)cccc1B(O)O
• InChI: InChI=1S/C13H11BBr2O3/c15-10-4-1-3-9(7-10)8-19-13-11(14(17)18)5-2-6-12(13)16/h1-7,17-18H,8H2
• InChIKey: JWOHGYXQGYSJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-bromo-2-[(3-bromophenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 3-bromo-2-[(3-bromophenyl)methoxy]phenylboronic acid
• Synonyms: 3-Bromo-2-(3′-bromobenzyloxy)phenylboronic acid; 3-BROMO-2-(3'-BROMOBENZYLOXY)PHENYLBORONIC ACID; 3-溴-2-(3′-溴苄氧基)苯基硼酸

Database IDs

• CAS Number: 849062-27-7
• MDL Number: MFCD06411319
• PubChem SID: 162236584; 24883037
• PubChem CID: 16217771

CALCULATED PROPERTIES

• Acid pKa: 8.338894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7466745
• LogD (pH = 7.4): 4.7002206
• Log P: 4.7473
• Molar Refractivity: 76.9249 cm^3
• Polarizability: 31.341782 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-112 °C(lit.)

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H11BBr2O3

DETAILS

Sigma Aldrich - 639567

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