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

• ChemBase ID: 142355
• Molecular Formular: C13H11BCl2O3
• Molecular Mass: 296.94164
• Monoisotopic Mass: 296.01782997
• SMILES: B(c1ccc(c(c1)Cl)OCc1cccc(c1)Cl)(O)O
• Canonical SMILES: Clc1cccc(c1)COc1ccc(cc1Cl)B(O)O
• InChI: InChI=1S/C13H11BCl2O3/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: HGXKMYLFVPMNFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-chloro-4-[(3-chlorophenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 3-chloro-4-[(3-chlorophenyl)methoxy]phenylboronic acid
• Synonyms: 3-CHLORO-4-(3'-CHLOROBENZYLOXY)PHENYLBORONIC ACID; 3-Chloro-4-(3′-chlorobenzyloxy)phenylboronic acid; 3-氯-4-(3′-氯苄氧基)苯基硼酸

Database IDs

• CAS Number: 849062-26-6
• MDL Number: MFCD06411318
• PubChem SID: 24883036; 162236585
• PubChem CID: 16217770

CALCULATED PROPERTIES

• Acid pKa: 8.783773
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1994753
• LogD (pH = 7.4): 4.182207
• Log P: 4.1997
• Molar Refractivity: 71.2889 cm^3
• Polarizability: 29.41672 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-185 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H11BCl2O3

DETAILS

Sigma Aldrich - 639540

Packaging
1, 5 g in glass bottle