[4-(3-propoxypropyl)phenyl]boronic acid

• ChemBase ID: 298271
• Molecular Formular: C12H19BO3
• Molecular Mass: 222.08846
• Monoisotopic Mass: 222.14272487
• SMILES: B(c1ccc(cc1)CCCOCCC)(O)O
• Canonical SMILES: CCCOCCCc1ccc(cc1)B(O)O
• InChI: InChI=1S/C12H19BO3/c1-2-9-16-10-3-4-11-5-7-12(8-6-11)13(14)15/h5-8,14-15H,2-4,9-10H2,1H3
• InChIKey: DJSVOYBBAMVMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-propoxypropyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(3-propoxypropyl)phenylboronic acid
• Synonyms: 4-n-Hexyloxybenzeneboronic acid; 4-正己氧基苯硼酸

Database IDs

• CAS Number: 121219-08-7
• MDL Number: MFCD04039027
• PubChem SID: 180683802
• PubChem CID: 73995442

CALCULATED PROPERTIES

• Acid pKa: 8.8464985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8417056
• LogD (pH = 7.4): 2.8267193
• Log P: 2.8419
• Molar Refractivity: 60.7992 cm^3
• Polarizability: 25.196684 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 7
• 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: 96%