(3-sulfanylphenyl)boronic acid

• ChemBase ID: 75109
• Molecular Formular: C6H7BO2S
• Molecular Mass: 153.99458
• Monoisotopic Mass: 154.02598086
• SMILES: B(c1cc(ccc1)S)(O)O
• Canonical SMILES: Sc1cccc(c1)B(O)O
• InChI: InChI=1S/C6H7BO2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,8-10H
• InChIKey: OBCKMTLUSKYKIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-sulfanylphenyl)boronic acid
• IUPAC Traditional name: 3-sulfanylphenylboronic acid
• Synonyms: 3-Thiobenzeneboronic acid; 3-MERCAPTOPHENYLBORONIC ACID; 3-Mercaptophenylboronic acid; 3-巯基苯硼酸

Database IDs

• CAS Number: 352526-01-3
• MDL Number: MFCD03095131
• PubChem SID: 162040027; 24874384
• PubChem CID: 2773922

CALCULATED PROPERTIES

• Acid pKa: 5.701362
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.5217159
• LogD (pH = 7.4): 0.38673213
• Log P: 1.7261
• Molar Refractivity: 38.6133 cm^3
• Polarizability: 16.571228 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-201 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95%; 98%
• Linear Formula: HSC6H4B(OH)2

DETAILS

Sigma Aldrich - 523992

Other Notes
Contains varying amounts of anhydride
Packaging
5 g in glass bottle
Application
Modifier to study effects on amperometric biosensors for hydrogen peroxide1Protective agent for silver nanoclusters2