2-[ethyl({4-[2-(4-nitrophenyl)ethenyl]phenyl})amino]ethan-1-ol

• ChemBase ID: 140227
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: CCN(CCO)c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OCCN(c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-])CC
• InChI: InChI=1S/C18H20N2O3/c1-2-19(13-14-21)17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)20(22)23/h3-12,21H,2,13-14H2,1H3
• InChIKey: OAFMCWZFMIQFBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[ethyl({4-[2-(4-nitrophenyl)ethenyl]phenyl})amino]ethan-1-ol
• IUPAC Traditional name: 2-[ethyl({4-[2-(4-nitrophenyl)ethenyl]phenyl})amino]ethanol
• Synonyms: 2-[Ethyl[4-[2-(4-nitrophenyl)ethenyl]phenyl]amino]ethanol; 2-[乙基[4-[2-(4-硝基苯基)乙烯基]苯基]氨基]乙醇

Database IDs

• CAS Number: 122258-56-4
• PubChem SID: 162234471; 24874031
• PubChem CID: 6087868

CALCULATED PROPERTIES

• Acid pKa: 15.579251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.022928
• LogD (pH = 7.4): 4.027759
• Log P: 4.027821
• Molar Refractivity: 94.307 cm^3
• Polarizability: 34.486553 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-163 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: O2NC6H4CH=CHC6H4N(C2H5)CH2CH2OH

DETAILS

Sigma Aldrich - 518565

Application
Employed in the synthesis of a second-order chromophore covalently attached to a photofractive terpolymer.1
Packaging
250 mg in glass bottle