4-(dihydroxyboranyl)thiophene-2-carboxylic acid

• ChemBase ID: 87725
• Molecular Formular: C5H5BO4S
• Molecular Mass: 171.9668
• Monoisotopic Mass: 172.00016004
• SMILES: s1cc(B(O)O)cc1C(=O)O
• Canonical SMILES: OB(c1csc(c1)C(=O)O)O
• InChI: InChI=1S/C5H5BO4S/c7-5(8)4-1-3(2-11-4)6(9)10/h1-2,9-10H,(H,7,8)
• InChIKey: LISDLMYCEQUKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dihydroxyboranyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 4-(dihydroxyboranyl)thiophene-2-carboxylic acid
• Synonyms: 4-Boronothiophene-2-carboxylic acid; 2-Carboxythiophene-4-boronic acid; 4-Boronothiophene-2-carboxylic acid; 2-Carboxythiophene-4-boronic acid 98%; 2-羧基噻吩-4-硼酸

Database IDs

• CAS Number: 913835-91-3
• MDL Number: MFCD08689521
• PubChem SID: 162074765
• PubChem CID: 44119364

CALCULATED PROPERTIES

• Acid pKa: 3.33259
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1794235
• LogD (pH = 7.4): -2.5901709
• Log P: 0.9783
• Molar Refractivity: 34.7496 cm^3
• Polarizability: 14.726322 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-172°C; 170-172°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97%; 98%