4-formyl-2-methoxyphenyl thiophene-2-carboxylate

• ChemBase ID: 14065
• Molecular Formular: C13H10O4S
• Molecular Mass: 262.2811
• Monoisotopic Mass: 262.0299798
• SMILES: C(=O)(c1sccc1)Oc1c(cc(C=O)cc1)OC
• Canonical SMILES: COc1cc(C=O)ccc1OC(=O)c1cccs1
• InChI: InChI=1S/C13H10O4S/c1-16-11-7-9(8-14)4-5-10(11)17-13(15)12-3-2-6-18-12/h2-8H,1H3
• InChIKey: ZOLFWKYWRIZFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxyphenyl thiophene-2-carboxylate
• IUPAC Traditional name: 4-formyl-2-methoxyphenyl thiophene-2-carboxylate
• Synonyms: 4-Formyl-2-methoxyphenyl thiophene-2-carboxylate; Thiophene-2-carboxylic acid 4-formyl-2-methoxy-phenyl ester

Database IDs

• MDL Number: MFCD01590273
• PubChem SID: 160977372
• PubChem CID: 776772

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1023936
• LogD (pH = 7.4): 3.1023936
• Log P: 3.1023936
• Molar Refractivity: 67.798 cm^3
• Polarizability: 25.61953 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.672

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%