ethyl 2-methylthiophene-3-carboxylate

• ChemBase ID: 70738
• Molecular Formular: C8H10O2S
• Molecular Mass: 170.2288
• Monoisotopic Mass: 170.04015056
• SMILES: c1(c(ccs1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1ccsc1C
• InChI: InChI=1S/C8H10O2S/c1-3-10-8(9)7-4-5-11-6(7)2/h4-5H,3H2,1-2H3
• InChIKey: GNOBQWZOPPOTMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-methylthiophene-3-carboxylate
• Synonyms: Ethyl 2-methylthiophene-3-carboxylate; 2-Methyl-3-thiophenecarboxylic acid, ethyl ester

Database IDs

• CAS Number: 19432-66-7
• MDL Number: MFCD14698267
• PubChem SID: 162036451
• PubChem CID: 10464736

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7598336
• LogD (pH = 7.4): 2.7598336
• Log P: 2.7598336
• Molar Refractivity: 44.994 cm^3
• Polarizability: 17.049543 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%