methyl 3-ethoxythiophene-2-carboxylate

• ChemBase ID: 81708
• Molecular Formular: C8H10O3S
• Molecular Mass: 186.2282
• Monoisotopic Mass: 186.03506518
• SMILES: s1c(c(cc1)OCC)C(=O)OC
• Canonical SMILES: CCOc1ccsc1C(=O)OC
• InChI: InChI=1S/C8H10O3S/c1-3-11-6-4-5-12-7(6)8(9)10-2/h4-5H,3H2,1-2H3
• InChIKey: JAGLXKOXARHKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-ethoxythiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-ethoxythiophene-2-carboxylate
• Synonyms: methyl 3-ethoxythiophene-2-carboxylate; 3-Ethoxythiophene-2-carboxylic acid methyl ester; Methyl 3-ethoxythiophene-2-carboxylate; 3-乙氧基噻吩-2-羧酸甲酯

Database IDs

• CAS Number: 139926-22-0
• MDL Number: MFCD00102116
• PubChem SID: 162068827
• PubChem CID: 2777650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0887408
• LogD (pH = 7.4): 2.0887408
• Log P: 2.0887408
• Molar Refractivity: 46.185 cm^3
• Polarizability: 17.84752 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%