ethyl 2-(thiophen-3-yl)acetate

• ChemBase ID: 91124
• Molecular Formular: C8H10O2S
• Molecular Mass: 170.2288
• Monoisotopic Mass: 170.04015056
• SMILES: s1ccc(c1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1cscc1
• InChI: InChI=1S/C8H10O2S/c1-2-10-8(9)5-7-3-4-11-6-7/h3-4,6H,2,5H2,1H3
• InChIKey: FZBNQIWPYCUPAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(thiophen-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(thiophen-3-yl)acetate
• Synonyms: Ethyl 3-thienylacetate; Ethyl 3-thiopheneacetate; Thiophene-3-acetic acid ethyl ester; Ethyl thiophene-3-acetate; 3-噻吩乙酸乙酯; 噻吩-3-乙酸乙酯

Database IDs

• CAS Number: 37784-63-7; 5751-80-4
• EC Number: 253-665-6
• MDL Number: MFCD00005472
• Beilstein Number: 122555
• PubChem SID: 162077828; 24855601
• PubChem CID: 520865

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8941381
• LogD (pH = 7.4): 1.8941381
• Log P: 1.8941381
• Molar Refractivity: 43.9891 cm^3
• Polarizability: 17.132427 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-114°C/6mm; 97-98 °C/8 mmHg(lit.)
• Flash Point: 103 °C; 103°C(217°F); 217.4 °F
• Density: 1.137; 1.137 g/mL at 25 °C(lit.)
• Refractive Index: 1.5100; n20/D 1.509(lit.)

Safety Information

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

Product Information

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

DETAILS

Sigma Aldrich - 257656

Packaging
5 g in glass bottle