(1-methylnaphthalen-2-yl)boronic acid

• ChemBase ID: 71334
• Molecular Formular: C11H11BO2
• Molecular Mass: 186.01484
• Monoisotopic Mass: 186.08520999
• SMILES: c1(c(c2c(cc1)cccc2)C)B(O)O
• Canonical SMILES: OB(c1ccc2c(c1C)cccc2)O
• InChI: InChI=1S/C11H11BO2/c1-8-10-5-3-2-4-9(10)6-7-11(8)12(13)14/h2-7,13-14H,1H3
• InChIKey: WRMHOUYVGICNFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methylnaphthalen-2-yl)boronic acid
• IUPAC Traditional name: 1-methylnaphthalen-2-ylboronic acid
• Synonyms: 1-Methylnaphthalene-2-boronic acid

Database IDs

• CAS Number: 590401-47-1
• MDL Number: MFCD10566508
• PubChem SID: 162036924
• PubChem CID: 45116893

CALCULATED PROPERTIES

• Acid pKa: 8.776846
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1089718
• LogD (pH = 7.4): 3.0914316
• Log P: 3.1092
• Molar Refractivity: 52.0949 cm^3
• Polarizability: 22.877207 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT