(4-ethylcyclohex-1-en-1-yl)boronic acid

• ChemBase ID: 293984
• Molecular Formular: C8H15BO2
• Molecular Mass: 154.0145
• Monoisotopic Mass: 154.11651012
• SMILES: CCC1CC=C(B(O)O)CC1
• Canonical SMILES: CCC1CCC(=CC1)B(O)O
• InChI: InChI=1S/C8H15BO2/c1-2-7-3-5-8(6-4-7)9(10)11/h5,7,10-11H,2-4,6H2,1H3
• InChIKey: NCXGOXGWYXCMKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethylcyclohex-1-en-1-yl)boronic acid
• IUPAC Traditional name: 4-ethylcyclohex-1-en-1-ylboronic acid
• Synonyms: (4-Ethylcyclohex-1-en-1-yl)boronic acid; 4-Ethylcyclohexene-1-boronic acid; 4-乙基环己烯-1-硼酸

Database IDs

• CAS Number: 871329-72-5
• MDL Number: MFCD07783854
• PubChem SID: 180679515
• PubChem CID: 44886920

CALCULATED PROPERTIES

• Acid pKa: 9.784372
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6869775
• LogD (pH = 7.4): 1.6852211
• Log P: 1.687
• Molar Refractivity: 42.3291 cm^3
• Polarizability: 17.718325 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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: 98%