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

• ChemBase ID: 143223
• Molecular Formular: C15H17BO5
• Molecular Mass: 288.10348
• Monoisotopic Mass: 288.11690404
• SMILES: B(c1cccc(c1)OCc1cc(cc(c1)OC)OC)(O)O
• Canonical SMILES: COc1cc(COc2cccc(c2)B(O)O)cc(c1)OC
• InChI: InChI=1S/C15H17BO5/c1-19-14-6-11(7-15(9-14)20-2)10-21-13-5-3-4-12(8-13)16(17)18/h3-9,17-18H,10H2,1-2H3
• InChIKey: AJLNRXRMGFVLDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 870718-09-5
• MDL Number: MFCD06200707
• PubChem SID: 24882735; 162237444
• PubChem CID: 16217706

CALCULATED PROPERTIES

• Acid pKa: 8.654108
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6579971
• LogD (pH = 7.4): 2.6348825
• Log P: 2.6583
• Molar Refractivity: 74.6057 cm^3
• Polarizability: 30.677704 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-105 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: C6H4OCH2C6H3(OCH3)2B(OH)2

DETAILS

Sigma Aldrich - 635766

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