methyl 4-methylthiophene-2-carboxylate

• ChemBase ID: 81664
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: s1c(cc(c1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1)C
• InChI: InChI=1S/C7H8O2S/c1-5-3-6(10-4-5)7(8)9-2/h3-4H,1-2H3
• InChIKey: YUJMWNYIBNSQPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-methylthiophene-2-carboxylate
• Synonyms: 2-(Methoxycarbonyl)-4-methylthiophene; Methyl 4-methyl-2-thenoate; Methyl 4-methylthiophene-2-carboxylate

Database IDs

• CAS Number: 28686-90-0
• MDL Number: MFCD01763641
• PubChem SID: 162068783
• PubChem CID: 2777593

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: 40.0144 cm^3
• Polarizability: 15.221066 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62-68°C/0.2mm

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%