(2-acetylthiophen-3-yl)boronic acid

• ChemBase ID: 142569
• Molecular Formular: C6H7BO3S
• Molecular Mass: 169.99398
• Monoisotopic Mass: 170.02089548
• SMILES: B(c1ccsc1C(=O)C)(O)O
• Canonical SMILES: OB(c1ccsc1C(=O)C)O
• InChI: InChI=1S/C6H7BO3S/c1-4(8)6-5(7(9)10)2-3-11-6/h2-3,9-10H,1H3
• InChIKey: QTGPYSQUEPGBHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-acetylthiophen-3-yl)boronic acid
• IUPAC Traditional name: 2-acetylthiophen-3-ylboronic acid
• Synonyms: 2-Acetyl-3-thienylboronic acid; 2-Acetyl-3-thiopheneboronic acid; 2-乙酰基-3-噻吩硼酸; 2-乙酰-3-噻吩硼酸

Database IDs

• CAS Number: 36155-74-5
• MDL Number: MFCD01318932
• PubChem SID: 162236796
• PubChem CID: 46739719

CALCULATED PROPERTIES

• Acid pKa: 8.091862
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7697959
• LogD (pH = 7.4): 0.6908838
• Log P: 0.7709
• Molar Refractivity: 37.8962 cm^3
• Polarizability: 16.018402 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-130 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C6H7BO3S

DETAILS

Sigma Aldrich - 701939

Application
may contain varying amounts of anhydride
Packaging
1, 5 g in glass bottle