sodium (4,4-dimethylcyclohexa-1,5-dien-1-yl)boronic acid

• ChemBase ID: 810435
• Molecular Formular: C8H13BNaO2+
• Molecular Mass: 174.98839
• Monoisotopic Mass: 175.09062934
• SMILES: [Na+].B(O)(O)C1=CCC(C=C1)(C)C
• Canonical SMILES: OB(C1=CCC(C=C1)(C)C)O.[Na+]
• InChI: InChI=1S/C8H13BO2.Na/c1-8(2)5-3-7(4-6-8)9(10)11;/h3-5,10-11H,6H2,1-2H3;/q;+1
• InChIKey: IUVBOFPWCJNTCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (4,4-dimethylcyclohexa-1,5-dien-1-yl)boronic acid
• IUPAC Traditional name: sodium 4,4-dimethylcyclohexa-1,5-dien-1-ylboronic acid
• Synonyms: 4,4-DIMETHYLCYCLOHEXA-1,5-DIENYLBORONIC ACID MONOSODIUM SALT

Database IDs

• CAS Number: 871329-70-3

CALCULATED PROPERTIES

• Acid pKa: 9.715702
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4636737
• LogD (pH = 7.4): 1.461617
• Log P: 1.4637
• Molar Refractivity: 43.3198 cm^3
• Polarizability: 17.479315 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%