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

• ChemBase ID: 142414
• Molecular Formular: C13H12BClO3
• Molecular Mass: 262.49658
• Monoisotopic Mass: 262.05680232
• SMILES: B(c1ccc(cc1)OCc1ccc(cc1)Cl)(O)O
• Canonical SMILES: Clc1ccc(cc1)COc1ccc(cc1)B(O)O
• InChI: InChI=1S/C13H12BClO3/c15-12-5-1-10(2-6-12)9-18-13-7-3-11(4-8-13)14(16)17/h1-8,16-17H,9H2
• InChIKey: RONZDKNBNIRWIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-chlorophenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 4-[(4-chlorophenyl)methoxy]phenylboronic acid
• Synonyms: 4-(4′-Chlorobenzyloxy)phenylboronic acid; 4-(4′-氯苄氧基)苯基硼酸

Database IDs

• CAS Number: 870778-91-9
• MDL Number: MFCD07784349
• PubChem SID: 162236644; 24883800
• PubChem CID: 16217897

CALCULATED PROPERTIES

• Acid pKa: 8.87567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.681518
• LogD (pH = 7.4): 3.6674895
• Log P: 3.6817
• Molar Refractivity: 66.4841 cm^3
• Polarizability: 27.502092 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C13H12BClO3

DETAILS

Sigma Aldrich - 651044

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle