methyl 3-[(2,4-dichlorophenyl)methoxy]thiophene-2-carboxylate

• ChemBase ID: 42021
• Molecular Formular: C13H10Cl2O3S
• Molecular Mass: 317.1877
• Monoisotopic Mass: 315.97277054
• SMILES: c1(c(ccs1)OCc1c(cc(cc1)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1OCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H10Cl2O3S/c1-17-13(16)12-11(4-5-19-12)18-7-8-2-3-9(14)6-10(8)15/h2-6H,7H2,1H3
• InChIKey: RJOPYEKBTLPHSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2,4-dichlorophenyl)methoxy]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-[(2,4-dichlorophenyl)methoxy]thiophene-2-carboxylate
• Synonyms: Methyl 3-[(2,4-dichlorobenzyl)oxy]-2-thiophenecarboxylate

Database IDs

• MDL Number: MFCD00202082
• PubChem SID: 162046784
• PubChem CID: 2764218

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6644955
• LogD (pH = 7.4): 4.6644955
• Log P: 4.6644955
• Molar Refractivity: 75.6586 cm^3
• Polarizability: 29.387163 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 123 °C; 122-123°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%