3-(1,3-dioxolan-2-yl)thiophene-2-carboxylic acid

• ChemBase ID: 76002
• Molecular Formular: C8H8O4S
• Molecular Mass: 200.21172
• Monoisotopic Mass: 200.01432974
• SMILES: O1C(c2c(scc2)C(=O)O)OCC1
• Canonical SMILES: OC(=O)c1sccc1C1OCCO1
• InChI: InChI=1S/C8H8O4S/c9-7(10)6-5(1-4-13-6)8-11-2-3-12-8/h1,4,8H,2-3H2,(H,9,10)
• InChIKey: ZODQJPSGAHBVHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxolan-2-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(1,3-dioxolan-2-yl)thiophene-2-carboxylic acid
• Synonyms: 3-(1,3-dioxolan-2-yl)-2-thiophenecarboxylic acid; 2-(2-Carboxythien-3-yl)-1,3-dioxolane; 3-(1,3-Dioxolan-2-yl)thiophene-2-carboxylic acid 97%

Database IDs

• CAS Number: 934570-44-2
• MDL Number: MFCD09702391
• PubChem SID: 162040920
• PubChem CID: 24229593

CALCULATED PROPERTIES

• Polarizability: 17.68019 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.2688842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6854775
• LogD (pH = 7.4): -1.9056429
• Log P: 1.5268644
• Molar Refractivity: 45.5833 cm^3

PROPERTIES

Physical Property

• Melting Point: 142-143.5°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 97%