methyl 2-methylthiophene-3-carboxylate

• ChemBase ID: 69319
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: c1(c(ccs1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1ccsc1C
• InChI: InChI=1S/C7H8O2S/c1-5-6(3-4-10-5)7(8)9-2/h3-4H,1-2H3
• InChIKey: CCNDEWOBDKZGAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-methylthiophene-3-carboxylate
• Synonyms: Methyl 2-methylthiophene-3-carboxylate

Database IDs

• CAS Number: 53562-51-9
• MDL Number: MFCD12026360
• PubChem SID: 162035046
• PubChem CID: 13133923

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4030256
• LogD (pH = 7.4): 2.4030256
• Log P: 2.4030256
• Molar Refractivity: 40.2454 cm^3
• Polarizability: 15.220471 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%