methyl 4-(chloromethyl)-5-methylthiophene-2-carboxylate

• ChemBase ID: 259217
• Molecular Formular: C8H9ClO2S
• Molecular Mass: 204.67386
• Monoisotopic Mass: 204.00117821
• SMILES: c1(sc(c(c1)CCl)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(c(s1)C)CCl
• InChI: InChI=1S/C8H9ClO2S/c1-5-6(4-9)3-7(12-5)8(10)11-2/h3H,4H2,1-2H3
• InChIKey: HXVNRRSHOFMWMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(chloromethyl)-5-methylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-(chloromethyl)-5-methylthiophene-2-carboxylate
• Synonyms: methyl 4-(chloromethyl)-5-methylthiophene-2-carboxylate

Database IDs

• MDL Number: MFCD17976953
• PubChem SID: 164315127
• PubChem CID: 50989116

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1227071
• LogD (pH = 7.4): 3.1227071
• Log P: 3.1227071
• Molar Refractivity: 49.8964 cm^3
• Polarizability: 18.940868 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 2.844

Product Information

• Purity: 95%