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

• ChemBase ID: 141871
• Molecular Formular: C13H12BClO3
• Molecular Mass: 262.49658
• Monoisotopic Mass: 262.05680232
• SMILES: B(c1cccc(c1)OCc1ccccc1Cl)(O)O
• Canonical SMILES: Clc1ccccc1COc1cccc(c1)B(O)O
• InChI: InChI=1S/C13H12BClO3/c15-13-7-2-1-4-10(13)9-18-12-6-3-5-11(8-12)14(16)17/h1-8,16-17H,9H2
• InChIKey: XHGOCNFADOJUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2-chlorophenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 3-[(2-chlorophenyl)methoxy]phenylboronic acid
• Synonyms: 3-(2′-Chlorobenzyloxy)phenylboronic acid; 3-(2-Chlorobenzyloxy)phenylboronic acid; 3-(2'-CHLOROBENZYLOXY)PHENYLBORONIC ACID; 3-(2′-氯苄氧基)苯基硼酸; 3-(2-氯苄氧基)苯基硼酸

Database IDs

• CAS Number: 845551-45-3
• MDL Number: MFCD05865198
• PubChem SID: 24882734; 162236104
• PubChem CID: 16217705

CALCULATED PROPERTIES

• Acid pKa: 8.654096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6813972
• LogD (pH = 7.4): 3.6582818
• Log P: 3.6817
• Molar Refractivity: 66.4841 cm^3
• Polarizability: 27.50854 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-158 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: C6H4OCH2C6H4ClB(OH)2

DETAILS

Sigma Aldrich - 635731

Other Notes
Contains varying amounts of anhydride
Packaging
2, 10 g in glass bottle