methyl 5-(4-chlorophenyl)thiophene-2-carboxylate

• ChemBase ID: 101709
• Molecular Formular: C12H9ClO2S
• Molecular Mass: 252.71666
• Monoisotopic Mass: 252.00117821
• SMILES: s1c(ccc1c1ccc(cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(s1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H9ClO2S/c1-15-12(14)11-7-6-10(16-11)8-2-4-9(13)5-3-8/h2-7H,1H3
• InChIKey: JZCUTYCKIFLPKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(4-chlorophenyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-(4-chlorophenyl)thiophene-2-carboxylate
• Synonyms: methyl 5-(4-chlorophenyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 649569-56-2
• MDL Number: MFCD02180480
• PubChem SID: 162088542
• PubChem CID: 2823742

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1375804
• LogD (pH = 7.4): 4.1375804
• Log P: 4.1375804
• Molar Refractivity: 64.6983 cm^3
• Polarizability: 26.23785 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%