{4-[(3-bromophenyl)methoxy]-3-chlorophenyl}boronic acid

• ChemBase ID: 142056
• Molecular Formular: C13H11BBrClO3
• Molecular Mass: 341.39264
• Monoisotopic Mass: 339.96731429
• SMILES: B(c1ccc(c(c1)Cl)OCc1cccc(c1)Br)(O)O
• Canonical SMILES: Brc1cccc(c1)COc1ccc(cc1Cl)B(O)O
• InChI: InChI=1S/C13H11BBrClO3/c15-11-3-1-2-9(6-11)8-19-13-5-4-10(14(17)18)7-12(13)16/h1-7,17-18H,8H2
• InChIKey: HKBRUUCYKMOURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(3-bromophenyl)methoxy]-3-chlorophenyl}boronic acid
• IUPAC Traditional name: 4-[(3-bromophenyl)methoxy]-3-chlorophenylboronic acid
• Synonyms: 3-CHLORO-4-(3'-BROMOBENZYLOXY)PHENYLBORONIC ACID; 4-(3-Bromobenzyloxy)-3-chlorophenylboronic acid; 4-(3-溴苄氧基)-3-氯苯硼酸

Database IDs

• CAS Number: 849062-25-5
• MDL Number: MFCD06411317
• PubChem SID: 24883034; 162236287
• PubChem CID: 16217768

CALCULATED PROPERTIES

• Acid pKa: 8.783774
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.473275
• LogD (pH = 7.4): 4.4560075
• Log P: 4.4735
• Molar Refractivity: 74.1069 cm^3
• Polarizability: 30.343166 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H11BBrClO3

DETAILS

Sigma Aldrich - 639524

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