methyl 2-(thiophen-2-yl)acetate

• ChemBase ID: 92214
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: s1cccc1CC(=O)OC
• Canonical SMILES: COC(=O)Cc1cccs1
• InChI: InChI=1S/C7H8O2S/c1-9-7(8)5-6-3-2-4-10-6/h2-4H,5H2,1H3
• InChIKey: KNKIXYMOHMYZJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(thiophen-2-yl)acetate
• IUPAC Traditional name: methyl 2-(thiophen-2-yl)acetate
• Synonyms: Methyl 2-thienylacetate; Methyl 2-thiopheneacetate; Thien-2-ylacetic acid methyl ester; Methyl thiophen-2-ylacetate; 2-Thiopheneacetic acid methyl ester; 噻吩-2-乙酸甲酯; 2-噻吩乙酸甲酯; 噻吩-2-乙酸甲酯

Database IDs

• CAS Number: 19432-68-9
• EC Number: 243-054-2
• MDL Number: MFCD00041213
• Beilstein Number: 120622
• PubChem SID: 162078912; 24889166
• PubChem CID: 88055

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6697695
• LogD (pH = 7.4): 1.6697695
• Log P: 1.6697695
• Molar Refractivity: 39.0246 cm^3
• Polarizability: 15.304677 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-104°C/14mm; 100-104°C/14mm; 50 °C/0.06 mmHg(lit.)
• Density: 1.188 g/mL at 20 °C(lit.); 1.19
• Refractive Index: 1.5210; n20/D 1.523

Safety Information

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

Product Information

• Purity: ≥97.0%; 98%
• Empirical Formula (Hill Notation): C7H8O2S

DETAILS

Sigma Aldrich - 89019

Caution
may discolor to deep yellow on storage