methyl 3-chloro-4-methylthiophene-2-carboxylate

• ChemBase ID: 81644
• Molecular Formular: C7H7ClO2S
• Molecular Mass: 190.64728
• Monoisotopic Mass: 189.98552814
• SMILES: s1c(c(c(c1)C)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1Cl)C
• InChI: InChI=1S/C7H7ClO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,1-2H3
• InChIKey: BUFSIDWTJVUAER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-4-methylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-chloro-4-methylthiophene-2-carboxylate
• Synonyms: Methyl 3-chloro-4-methylthiophene-2-carboxylate

Database IDs

• CAS Number: 175137-11-8
• MDL Number: MFCD00052072
• PubChem SID: 162068763
• PubChem CID: 2777567

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0070703
• LogD (pH = 7.4): 3.0070703
• Log P: 3.0070703
• Molar Refractivity: 44.8192 cm^3
• Polarizability: 17.197136 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%