ethyl 2-oxo-2-(thiophen-2-yl)acetate

• ChemBase ID: 8910
• Molecular Formular: C8H8O3S
• Molecular Mass: 184.21232
• Monoisotopic Mass: 184.01941512
• SMILES: c1cc(sc1)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1cccs1
• InChI: InChI=1S/C8H8O3S/c1-2-11-8(10)7(9)6-4-3-5-12-6/h3-5H,2H2,1H3
• InChIKey: GHOVLEQTRNXASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-2-(thiophen-2-yl)acetate
• IUPAC Traditional name: thiophen-2-coco-O-ethyl
• Synonyms: Ethyl thiophene-2-glyoxylate; Ethyl thiophene-2-glyoxylate; Ethyl 2-oxo-2-(2-thienyl)acetate; Thiophene-2-glyoxylic acid ethyl ester; Ethyl thiophene-2-glyoxylate; 噻吩-2-乙醛酸乙酯

Database IDs

• CAS Number: 4075-58-5
• EC Number: 223-793-7
• MDL Number: MFCD00015538
• Beilstein Number: 5651
• PubChem SID: 160972217
• PubChem CID: 77693

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1394043
• LogD (pH = 7.4): 2.1394043
• Log P: 2.1394043
• Molar Refractivity: 44.6633 cm^3
• Polarizability: 17.263376 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-110°C/0.8mm; 102-110°C/0.8mm
• Flash Point: >110°C(230°F)
• Density: 1.250
• Refractive Index: 1.5505

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 97%