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

• ChemBase ID: 42033
• Molecular Formular: C13H11ClO3S
• Molecular Mass: 282.74264
• Monoisotopic Mass: 282.01174289
• SMILES: c1(c(ccs1)OCc1ccc(Cl)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1OCc1ccc(cc1)Cl
• InChI: InChI=1S/C13H11ClO3S/c1-16-13(15)12-11(6-7-18-12)17-8-9-2-4-10(14)5-3-9/h2-7H,8H2,1H3
• InChIKey: DUVIRIQWBNKRPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00173481
• PubChem SID: 162046796
• PubChem CID: 2810858

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0604506
• LogD (pH = 7.4): 4.0604506
• Log P: 4.0604506
• Molar Refractivity: 70.8538 cm^3
• Polarizability: 27.445688 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%