[3-(ethylsulfanyl)phenyl]boronic acid

• ChemBase ID: 64402
• Molecular Formular: C8H11BO2S
• Molecular Mass: 182.04774
• Monoisotopic Mass: 182.05728099
• SMILES: B(c1cc(SCC)ccc1)(O)O
• Canonical SMILES: CCSc1cccc(c1)B(O)O
• InChI: InChI=1S/C8H11BO2S/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6,10-11H,2H2,1H3
• InChIKey: CZODYJDCHKOBID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(ethylsulfanyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(ethylsulfanyl)phenylboronic acid
• Synonyms: 3-(Ethylthio)phenylboronic acid; 3-Ethylthiophenylboronic acid; 3-(乙硫基)苯硼酸

Database IDs

• CAS Number: 870718-05-1
• MDL Number: MFCD03092930
• PubChem SID: 162030141; 24881683
• PubChem CID: 3484915

CALCULATED PROPERTIES

• Acid pKa: 8.690366
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5298214
• LogD (pH = 7.4): 2.5085125
• Log P: 2.5301
• Molar Refractivity: 48.1602 cm^3
• Polarizability: 20.259113 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-122 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 98%
• Linear Formula: H3CCH2SC6H4B(OH)2

DETAILS

Sigma Aldrich - 597295

Other Notes
Contains varying amounts of anhydride
Packaging
1 g in glass bottle