sodium hydrogen (4,4-dimethylcyclohexa-1,5-dien-1-yl)boronate

• ChemBase ID: 90007
• Molecular Formular: C8H12BNaO2
• Molecular Mass: 173.98045
• Monoisotopic Mass: 174.08280431
• SMILES: B(C1=CCC(C=C1)(C)C)(O)[O-].[Na+]
• Canonical SMILES: [O-]B(C1=CCC(C=C1)(C)C)O.[Na+]
• InChI: InChI=1S/C8H12BO2.Na/c1-8(2)5-3-7(4-6-8)9(10)11;/h3-5,10H,6H2,1-2H3;/q-1;+1
• InChIKey: YBUXCAFVTNSKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium hydrogen (4,4-dimethylcyclohexa-1,5-dien-1-yl)boronate
• IUPAC Traditional name: sodium hydrogen 4,4-dimethylcyclohexa-1,5-dien-1-ylboronate
• Synonyms: 4,4-Dimethylcyclohexa-1,5-diene-1-boronic acid monosodium salt; 4,4-Dimethylcyclohexa-1,5-dienylboronic acid monosodium salt 96%; 4,4-二甲基环己基-1,5-二烯-1-硼酸单钠盐

Database IDs

• CAS Number: 871329-70-3
• MDL Number: MFCD07363759; MFCD16036162
• PubChem SID: 162076862
• PubChem CID: 44119640

CALCULATED PROPERTIES

• Acid pKa: 9.715702
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4636737
• LogD (pH = 7.4): 1.461617
• Log P: 1.4637
• Molar Refractivity: 42.1981 cm^3
• Polarizability: 17.186552 Å^3
• Polar Surface Area: 43.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300-302°C; 300-302°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%