[4-(ethylsulfanyl)phenyl]boronic acid

• ChemBase ID: 32860
• Molecular Formular: C8H11BO2S
• Molecular Mass: 182.04774
• Monoisotopic Mass: 182.05728099
• SMILES: c1(ccc(cc1)SCC)B(O)O
• Canonical SMILES: CCSc1ccc(cc1)B(O)O
• InChI: InChI=1S/C8H11BO2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6,10-11H,2H2,1H3
• InChIKey: LMUASBOUSAMURX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(ethylsulfanyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(ethylsulfanyl)phenylboronic acid
• Synonyms: 4-(Ethylsulphanyl)benzeneboronic acid; 4-(Ethylmercapto)benzeneboronic acid; 4-(Ethylthio)benzeneboronic acid; 4-Ethylthiophenylboronic acid; 4-(Ethylthio)phenylboronic acid; 4-(Ethylthio)benzeneboronic acid; 4-(乙基硫代)苯硼酸

Database IDs

• CAS Number: 279263-10-4; 145349-76-4
• MDL Number: MFCD01318146
• Beilstein Number: 8763159
• PubChem SID: 160996167
• PubChem CID: 2734353

CALCULATED PROPERTIES

• Acid pKa: 8.759312
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5298624
• LogD (pH = 7.4): 2.511615
• Log P: 2.5301
• Molar Refractivity: 48.1602 cm^3
• Polarizability: 20.260714 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-106°C; 132-136°C

Safety Information

• Storage Warning: Harmful/Irritant/Stench/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%