ethyl 2-(thiophen-2-yl)acetate

• ChemBase ID: 77268
• Molecular Formular: C8H10O2S
• Molecular Mass: 170.2288
• Monoisotopic Mass: 170.04015056
• SMILES: s1c(ccc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1cccs1
• InChI: InChI=1S/C8H10O2S/c1-2-10-8(9)6-7-4-3-5-11-7/h3-5H,2,6H2,1H3
• InChIKey: QSUANHXENVRFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(thiophen-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(thiophen-2-yl)acetate
• Synonyms: Ethyl 2-thiopheneacetate; ETHYL-2-THIOPHENE ACETATE; Ethyl 2-thiopheneacetate; 2-Thiopheneacetic acid ethyl ester; 2-噻吩乙酸乙酯; 2-噻酚乙酸乙酯

Database IDs

• CAS Number: 57382-97-5
• EC Number: 260-715-0
• MDL Number: MFCD00005457
• Beilstein Number: 127918
• PubChem SID: 162042141; 24855600
• PubChem CID: 93657

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0265775
• LogD (pH = 7.4): 2.0265775
• Log P: 2.0265775
• Molar Refractivity: 43.7732 cm^3
• Polarizability: 17.134588 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109-111°C/11mm; 119-121 °C/23 mmHg(lit.); 119-121°C
• Flash Point: 104 °C; 104°C(219°F); 219.2 °F
• Density: 1.13; 1.134; 1.134 g/mL at 25 °C(lit.)
• Refractive Index: 1.5100; n20/D 1.51(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H10O2S

DETAILS

Sigma Aldrich - 257648

Packaging
25 g in glass bottle