ethyl 4-[5-(carbonochloridoyl)furan-2-yl]benzoate

• ChemBase ID: 12746
• Molecular Formular: C14H11ClO4
• Molecular Mass: 278.68774
• Monoisotopic Mass: 278.03458651
• SMILES: c1cc(oc1C(=O)Cl)c1ccc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)c1ccc(o1)C(=O)Cl
• InChI: InChI=1S/C14H11ClO4/c1-2-18-14(17)10-5-3-9(4-6-10)11-7-8-12(19-11)13(15)16/h3-8H,2H2,1H3
• InChIKey: OPOPFTSILPZGEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[5-(carbonochloridoyl)furan-2-yl]benzoate
• IUPAC Traditional name: ethyl 4-[5-(carbonochloridoyl)furan-2-yl]benzoate
• Synonyms: 4-(5-Chlorocarbonyl-2-furyl)benzoic acid ethyl ester; 5-(4-Ethoxycarbonylphenyl)-2-furoyl chloride; Ethyl 4-(5-chlorocarbonyl-2-furyl)benzoate; 4-(5-Chlorocarbonyl-furan-2-yl)-benzoic acid ethyl ester; 4-(5-氯羰基-2-呋喃基)苯甲酸乙酯

Database IDs

• CAS Number: 333435-04-4
• MDL Number: MFCD02258008
• PubChem SID: 160976053
• PubChem CID: 3131522

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1519165
• LogD (pH = 7.4): 3.1519165
• Log P: 3.1519165
• Molar Refractivity: 71.3512 cm^3
• Polarizability: 28.181282 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A