ethyl 4-{[(N-phenylethylamino)methylidene]amino}benzoate

• ChemBase ID: 137014
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: CCN(/C=N/c1ccc(cc1)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCN(c1ccccc1)/C=N/c1ccc(cc1)C(=O)OCC
• InChI: InChI=1S/C18H20N2O2/c1-3-20(17-8-6-5-7-9-17)14-19-16-12-10-15(11-13-16)18(21)22-4-2/h5-14H,3-4H2,1-2H3
• InChIKey: LTGPEBRDBMFYBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(N-phenylethylamino)methylidene]amino}benzoate
• IUPAC Traditional name: ethyl 4-{[(N-phenylethylamino)methylidene]amino}benzoate
• Synonyms: Ethyl 4-[[(ethylphenylamino)methylene]amino]benzoate; N-(乙氧基羰基苯基)-N'-乙基-N'-苯基甲脒

Database IDs

• CAS Number: 65816-20-8
• EC Number: 265-932-4
• MDL Number: MFCD00274622
• PubChem SID: 24867353; 162231280
• PubChem CID: 105215

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1463985
• LogD (pH = 7.4): 4.062783
• Log P: 4.1120415
• Molar Refractivity: 90.9334 cm^3
• Polarizability: 33.553535 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-65 °C(lit.)
• Boiling Point: 215 °C/2 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: C6H5N(C2H5)CH=NC6H4CO2C2H5