ethyl thiophene-2-carboxylate

• ChemBase ID: 89464
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: s1cccc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccs1
• InChI: InChI=1S/C7H8O2S/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3
• InChIKey: JZGZKRJVTIRPOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl thiophene-2-carboxylate
• IUPAC Traditional name: thiophene, 2-ethyl carboxylate
• Synonyms: 2-(Ethoxycarbonyl)thiophene; Ethyl thiophene-2-carboxylate 98%; Ethyl 2-thiophenecarboxylate; Ethyl thiophene-2-carboxylate; Thiophene-2-carboxylic acid ethyl ester; Ethyl thiophene-2-carboxylate; 2-噻吩羧酸乙酯; 噻吩-2-甲酸乙酯

Database IDs

• CAS Number: 2810-04-0
• EC Number: 220-554-9
• MDL Number: MFCD00005436
• Beilstein Number: 112678
• PubChem SID: 24894589; 162076344
• PubChem CID: 76052

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.246412
• LogD (pH = 7.4): 2.246412
• Log P: 2.246412
• Molar Refractivity: 39.7218 cm^3
• Polarizability: 15.300815 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 217-218°C; 218 °C(lit.); 95-97°C/10mm
• Flash Point: 192.2 °F; 88°C(190°F); 89 °C; 89°C
• Density: 1.161; 1.162; 1.162 g/mL at 25 °C(lit.)
• Refractive Index: 1.5260; n20/D 1.526(lit.)

Safety Information

• Storage Warning: Air Sensitive; Irritant
• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%; 98+%
• Empirical Formula (Hill Notation): C7H8O2S

DETAILS

Sigma Aldrich - E49258

Packaging
10 g in glass bottle