ethyl 4-(5-formylfuran-2-yl)benzoate

• ChemBase ID: 25850
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: c1(oc(cc1)C=O)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)c1ccc(o1)C=O
• InChI: InChI=1S/C14H12O4/c1-2-17-14(16)11-5-3-10(4-6-11)13-8-7-12(9-15)18-13/h3-9H,2H2,1H3
• InChIKey: UWLKFGFYBKJASW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(5-formylfuran-2-yl)benzoate
• IUPAC Traditional name: ethyl 4-(5-formylfuran-2-yl)benzoate
• Synonyms: ethyl 4-(5-formylfuran-2-yl)benzoate; 5-(4-Ethoxycarbonylphenyl)-2-furaldehyde; 4-(5-Formyl-2-furyl)benzoic acid ethyl ester; Ethyl 4-(5-formyl-2-furyl)benzoate; Ethyl 4-(5-formyl-2-furyl)benzoate; 5-甲酰基-2-呋喃基苯甲酸乙酯

Database IDs

• CAS Number: 19247-87-1
• MDL Number: MFCD00778531; MFCD08461682
• PubChem SID: 160989157
• PubChem CID: 608139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6735063
• LogD (pH = 7.4): 2.6735063
• Log P: 2.6735063
• Molar Refractivity: 66.8205 cm^3
• Polarizability: 26.306372 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 3.312

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 97%; TECH