(4-sulfanylphenyl)boronic acid

• ChemBase ID: 139382
• Molecular Formular: C6H7BO2S
• Molecular Mass: 153.99458
• Monoisotopic Mass: 154.02598086
• SMILES: B(c1ccc(cc1)S)(O)O
• Canonical SMILES: OB(c1ccc(cc1)S)O
• InChI: InChI=1S/C6H7BO2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,8-10H
• InChIKey: AUVSUPMVIZXUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-sulfanylphenyl)boronic acid
• IUPAC Traditional name: 4-sulfanylphenylboronic acid
• Synonyms: 4-Mercaptophenylboronic acid; 4-Mercaptophenylboronic acid; 4-巯基苯硼酸

Database IDs

• CAS Number: 237429-33-3
• MDL Number: MFCD03093887
• PubChem SID: 162233630; 24874385
• PubChem CID: 4431894

CALCULATED PROPERTIES

• Acid pKa: 5.671906
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.5106685
• LogD (pH = 7.4): 0.38235962
• Log P: 1.7261
• Molar Refractivity: 38.6133 cm^3
• Polarizability: 16.572784 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >230 °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: 90%; 95+%; 98%
• Linear Formula: HSC6H4B(OH)2

DETAILS

Sigma Aldrich - 524018

Other Notes
may contain bis-4,4′-thiophenylboronic
Packaging
1, 5 g in glass bottle