{4-[4-(2-methoxyethyl)phenoxymethyl]phenyl}boronic acid

• ChemBase ID: 142806
• Molecular Formular: C16H19BO4
• Molecular Mass: 286.13066
• Monoisotopic Mass: 286.13763949
• SMILES: B(c1ccc(cc1)COc1ccc(cc1)CCOC)(O)O
• Canonical SMILES: COCCc1ccc(cc1)OCc1ccc(cc1)B(O)O
• InChI: InChI=1S/C16H19BO4/c1-20-11-10-13-4-8-16(9-5-13)21-12-14-2-6-15(7-3-14)17(18)19/h2-9,18-19H,10-12H2,1H3
• InChIKey: LZLHTPXZVHZUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[4-(2-methoxyethyl)phenoxymethyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[4-(2-methoxyethyl)phenoxymethyl]phenylboronic acid
• Synonyms: 4-[(4′-(2-Methoxyethyl)phenoxy)methyl]phenylboronic acid; 4-[(4′-(2-甲氧基乙基)苯氧基)甲基]苯硼酸

Database IDs

• CAS Number: 870779-00-3
• MDL Number: MFCD07369748
• PubChem SID: 24883691; 162237032
• PubChem CID: 16217875

CALCULATED PROPERTIES

• Acid pKa: 8.746438
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1581552
• LogD (pH = 7.4): 3.139371
• Log P: 3.1584
• Molar Refractivity: 78.0014 cm^3
• Polarizability: 31.77643 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

• Empirical Formula (Hill Notation): C16H19BO4

DETAILS

Sigma Aldrich - 652083

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