{3-chloro-4-[(3,5-dimethoxyphenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 142057
• Molecular Formular: C15H16BClO5
• Molecular Mass: 322.54854
• Monoisotopic Mass: 322.07793169
• SMILES: B(c1ccc(c(c1)Cl)OCc1cc(cc(c1)OC)OC)(O)O
• Canonical SMILES: COc1cc(COc2ccc(cc2Cl)B(O)O)cc(c1)OC
• InChI: InChI=1S/C15H16BClO5/c1-20-12-5-10(6-13(8-12)21-2)9-22-15-4-3-11(16(18)19)7-14(15)17/h3-8,18-19H,9H2,1-2H3
• InChIKey: ALGYTGHGIFYXPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-chloro-4-[(3,5-dimethoxyphenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 3-chloro-4-[(3,5-dimethoxyphenyl)methoxy]phenylboronic acid
• Synonyms: 3-Chloro-4-(3′,5′-dimethoxybenzyloxy)phenylboronic acid; 3-CHLORO-4-(3',5'-DIMETHOXYBENZYLOXY)PHENYLBORONIC ACID; 3-氯-4-(3′,5′-二甲氧基苄氧基)苯硼酸

Database IDs

• CAS Number: 849062-24-4
• MDL Number: MFCD06411316
• PubChem SID: 24883033; 162236288
• PubChem CID: 16217767

CALCULATED PROPERTIES

• Acid pKa: 8.783772
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1760752
• LogD (pH = 7.4): 3.1588073
• Log P: 3.1763
• Molar Refractivity: 79.4105 cm^3
• Polarizability: 32.591 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-190 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C15H16BClO5

DETAILS

Sigma Aldrich - 639516

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