ethyl thiophene-3-carboxylate

• ChemBase ID: 286908
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: CCOC(=O)c1cscc1
• Canonical SMILES: CCOC(=O)c1cscc1
• InChI: InChI=1S/C7H8O2S/c1-2-9-7(8)6-3-4-10-5-6/h3-5H,2H2,1H3
• InChIKey: OYSLMAQEMAJMCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl thiophene-3-carboxylate
• IUPAC Traditional name: ethyl thiophene-3-carboxylate
• Synonyms: Ethyl thiophene-3-carboxylate; Thiophene-3-carboxylic acid ethyl ester; Ethyl thiophene-3-carboxylate; 噻吩-3-甲酸乙酯

Database IDs

• CAS Number: 5751-80-4
• EC Number: 227-275-1
• MDL Number: MFCD02179226
• PubChem SID: 180672439
• PubChem CID: 79824

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1139727
• LogD (pH = 7.4): 2.1139727
• Log P: 2.1139727
• Molar Refractivity: 39.9377 cm^3
• Polarizability: 15.296451 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 207-208°C
• Refractive Index: 1.5225

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%; 98%