{3-[(4-methoxyphenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 140905
• Molecular Formular: C14H15BO4
• Molecular Mass: 258.0775
• Monoisotopic Mass: 258.10633936
• SMILES: B(c1cccc(c1)OCc1ccc(cc1)OC)(O)O
• Canonical SMILES: COc1ccc(cc1)COc1cccc(c1)B(O)O
• InChI: InChI=1S/C14H15BO4/c1-18-13-7-5-11(6-8-13)10-19-14-4-2-3-12(9-14)15(16)17/h2-9,16-17H,10H2,1H3
• InChIKey: BBNOCVPPEAVHKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-methoxyphenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 3-[(4-methoxyphenyl)methoxy]phenylboronic acid
• Synonyms: 3-(4′-Methoxybenzyloxy)-phenylboronsäure; 3-(4′-Methoxybenzyloxy)phenylboronic acid; 3-(4′-甲氧基苄氧)苯硼酸

Database IDs

• CAS Number: 1072951-89-3
• MDL Number: MFCD09038416
• PubChem SID: 162235143; 24884815
• PubChem CID: 16218173

CALCULATED PROPERTIES

• Acid pKa: 8.654109
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9106972
• LogD (pH = 7.4): 2.8875825
• Log P: 2.911
• Molar Refractivity: 68.1425 cm^3
• Polarizability: 28.155787 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-163 °C

Safety Information

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

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C14H15BO4

DETAILS

Sigma Aldrich - 666750

General description
May contain varying amounts of anhydride
Packaging
1, 5 g in glass bottle