methyl thiophene-2-carboxylate

• ChemBase ID: 86937
• Molecular Formular: C6H6O2S
• Molecular Mass: 142.17564
• Monoisotopic Mass: 142.00885043
• SMILES: s1c(ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cccs1
• InChI: InChI=1S/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
• InChIKey: PGBFYLVIMDQYMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl thiophene-2-carboxylate
• IUPAC Traditional name: methyl thiophene-2-carboxylate
• Synonyms: 2-(Methoxycarbonyl)thiophene; Methyl thiophene-2-carboxylate; Thiophene-2-carboxylic acid methyl ester; Methyl thiophene-2-carboxylate; 噻吩-2-羧酸甲酯

Database IDs

• CAS Number: 5380-42-7
• EC Number: 226-371-0
• MDL Number: MFCD00016895
• Beilstein Number: 111111
• PubChem SID: 162074053
• PubChem CID: 79340

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8896042
• LogD (pH = 7.4): 1.8896042
• Log P: 1.8896042
• Molar Refractivity: 34.9732 cm^3
• Polarizability: 13.474658 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-96°C/14mm; 95-97°C/15mm
• Density: 1.23; 1.230
• Refractive Index: 1.5420

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold
• TSCA Listed: 否

Product Information

• Purity: 97%