ethyl 4-chloro-5-formyl-2-(phenylamino)thiophene-3-carboxylate

• ChemBase ID: 42198
• Molecular Formular: C14H12ClNO3S
• Molecular Mass: 309.76798
• Monoisotopic Mass: 309.02264193
• SMILES: c1(c(sc(c1Cl)C=O)Nc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(Nc2ccccc2)sc(c1Cl)C=O
• InChI: InChI=1S/C14H12ClNO3S/c1-2-19-14(18)11-12(15)10(8-17)20-13(11)16-9-6-4-3-5-7-9/h3-8,16H,2H2,1H3
• InChIKey: LBRULXQBQRXUBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-5-formyl-2-(phenylamino)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-5-formyl-2-(phenylamino)thiophene-3-carboxylate
• Synonyms: Ethyl 2-anilino-4-chloro-5-formyl-3-thiophenecarboxylate

Database IDs

• CAS Number: 78267-24-0
• MDL Number: MFCD02181910
• PubChem SID: 162046961
• PubChem CID: 738057

CALCULATED PROPERTIES

• Acid pKa: 12.762511
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4688807
• LogD (pH = 7.4): 5.468879
• Log P: 5.4688807
• Molar Refractivity: 78.7567 cm^3
• Polarizability: 29.880547 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%