[4-(ethoxymethoxy)phenyl]boronic acid

• ChemBase ID: 75745
• Molecular Formular: C9H13BO4
• Molecular Mass: 196.00812
• Monoisotopic Mass: 196.0906893
• SMILES: O(c1ccc(cc1)B(O)O)COCC
• Canonical SMILES: CCOCOc1ccc(cc1)B(O)O
• InChI: InChI=1S/C9H13BO4/c1-2-13-7-14-9-5-3-8(4-6-9)10(11)12/h3-6,11-12H,2,7H2,1H3
• InChIKey: JKJOKHKGCAHUJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(ethoxymethoxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(ethoxymethoxy)phenylboronic acid
• Synonyms: 4-(Ethoxymethoxy)benzeneboronic acid; (4-(Ethoxymethoxy)phenyl)boronic acid

Database IDs

• CAS Number: 957062-54-3
• MDL Number: MFCD09800866
• PubChem SID: 162040663
• PubChem CID: 44118618

CALCULATED PROPERTIES

• Acid pKa: 8.858931
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.932111
• LogD (pH = 7.4): 1.9175404
• Log P: 1.9323
• Molar Refractivity: 47.6683 cm^3
• Polarizability: 20.435518 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%