(4-methoxynaphthalen-1-yl)boronic acid

• ChemBase ID: 144168
• Molecular Formular: C11H11BO3
• Molecular Mass: 202.01424
• Monoisotopic Mass: 202.08012461
• SMILES: B(c1ccc(c2c1cccc2)OC)(O)O
• Canonical SMILES: COc1ccc(c2c1cccc2)B(O)O
• InChI: InChI=1S/C11H11BO3/c1-15-11-7-6-10(12(13)14)8-4-2-3-5-9(8)11/h2-7,13-14H,1H3
• InChIKey: UNEURVGVRYJOMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxynaphthalen-1-yl)boronic acid
• IUPAC Traditional name: 4-methoxynaphthalen-1-ylboronic acid
• Synonyms: (4-Methoxy-1-naphthyl)boronic acid; (4-methoxy-1-naphthyl)boronic acid; 4-METHOXYNAPHTHALENE-1-BORONIC ACID

Database IDs

• CAS Number: 219834-95-4
• MDL Number: MFCD03452757
• PubChem SID: 162238385
• PubChem CID: 4198749

CALCULATED PROPERTIES

• Acid pKa: 8.734714
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3890486
• LogD (pH = 7.4): 2.3697615
• Log P: 2.3893
• Molar Refractivity: 53.5169 cm^3
• Polarizability: 23.586435 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H11BO3

DETAILS

Sigma Aldrich - CBR00004

Other Notes
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