{3-chloro-4-[(2-chlorophenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 142055
• Molecular Formular: C13H11BCl2O3
• Molecular Mass: 296.94164
• Monoisotopic Mass: 296.01782997
• SMILES: B(c1ccc(c(c1)Cl)OCc1ccccc1Cl)(O)O
• Canonical SMILES: Clc1cc(ccc1OCc1ccccc1Cl)B(O)O
• InChI: InChI=1S/C13H11BCl2O3/c15-11-4-2-1-3-9(11)8-19-13-6-5-10(14(17)18)7-12(13)16/h1-7,17-18H,8H2
• InChIKey: LWCZZSFOCSCENS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-chloro-4-[(2-chlorophenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 3-chloro-4-[(2-chlorophenyl)methoxy]phenylboronic acid
• Synonyms: 3-Chloro-4-(2′-chlorobenzyloxy)phenylboronic acid; 3-CHLORO-4-(2'-CHLOROBENZYLOXY)PHENYLBORONIC ACID; 3-氯-4-(2′-氯苄氧基)苯基硼酸

Database IDs

• CAS Number: 870777-26-7
• MDL Number: MFCD06798081
• PubChem SID: 162236286; 24883035
• PubChem CID: 16217769

CALCULATED PROPERTIES

• Acid pKa: 8.783734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1994753
• LogD (pH = 7.4): 4.1822057
• Log P: 4.1997
• Molar Refractivity: 71.2889 cm^3
• Polarizability: 29.421906 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-211 °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 - 639532

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