ethyl (2E)-3-[(4-fluorophenyl)amino]but-2-enoate

• ChemBase ID: 97184
• Molecular Formular: C12H14FNO2
• Molecular Mass: 223.2434632
• Monoisotopic Mass: 223.10085691
• SMILES: Fc1ccc(cc1)N/C(=C/C(=O)OCC)/C
• Canonical SMILES: CCOC(=O)/C=C(/Nc1ccc(cc1)F)\C
• InChI: InChI=1S/C12H14FNO2/c1-3-16-12(15)8-9(2)14-11-6-4-10(13)5-7-11/h4-8,14H,3H2,1-2H3
• InChIKey: BUDOLSNUNUYBLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-[(4-fluorophenyl)amino]but-2-enoate; ethyl 3-[(4-fluorophenyl)amino]but-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-[(4-fluorophenyl)amino]but-2-enoate; ethyl 3-[(4-fluorophenyl)amino]but-2-enoate
• Synonyms: Ethyl 3-(4-fluoroanilino)crotonate; Ethyl 3-(4-fluoroanilino)crotonate 97%; 3-(4-氟苯氨基)丁烯酸乙酯

Database IDs

• CAS Number: 18529-17-4
• MDL Number: MFCD00016720
• PubChem SID: 162083796
• PubChem CID: 5708448

CALCULATED PROPERTIES

• Acid pKa: 15.768181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3279133
• LogD (pH = 7.4): 2.3279133
• Log P: 2.3279133
• Molar Refractivity: 62.8128 cm^3
• Polarizability: 22.714869 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115°C/1mm
• Refractive Index: 1.557

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%