5-acetylthiophene-2-carboxylic acid

• ChemBase ID: 88190
• Molecular Formular: C7H6O3S
• Molecular Mass: 170.18574
• Monoisotopic Mass: 170.00376505
• SMILES: s1c(ccc1C(=O)O)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C7H6O3S/c1-4(8)5-2-3-6(11-5)7(9)10/h2-3H,1H3,(H,9,10)
• InChIKey: LIKIMWYKJUFVJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-acetylthiophene-2-carboxylic acid
• Synonyms: 5-Acetylthiophene-2-carboxylic acid; 5-Acetylthiophene-2-carboxylic acid; 5-乙酰基噻吩-2-甲酸

Database IDs

• CAS Number: 4066-41-5
• EC Number: 000-000-0
• MDL Number: MFCD00055512
• Beilstein Number: 128897
• PubChem SID: 162075209
• PubChem CID: 3742727

CALCULATED PROPERTIES

• Acid pKa: 3.3007345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9483609
• LogD (pH = 7.4): -2.1921482
• Log P: 1.2337971
• Molar Refractivity: 40.391 cm^3
• Polarizability: 15.2071 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-212°C; 208-212°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: 98%; 98+%