(NE)-N-[(2E,4E)-5-(phenylamino)penta-2,4-dien-1-ylidene]aniline hydrochloride

• ChemBase ID: 158683
• Molecular Formular: C17H17ClN2
• Molecular Mass: 284.78328
• Monoisotopic Mass: 284.10802623
• SMILES: c1ccc(cc1)N/C=C/C=C/C=N/c1ccccc1.Cl
• Canonical SMILES: C(=C\C=N\c1ccccc1)/C=C/Nc1ccccc1.Cl
• InChI: InChI=1S/C17H16N2.ClH/c1-4-10-16(11-5-1)18-14-8-3-9-15-19-17-12-6-2-7-13-17;/h1-15,18H;1H
• InChIKey: VUCMMJBDNXZQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (NE)-N-[(2E,4E)-5-(phenylamino)penta-2,4-dien-1-ylidene]aniline hydrochloride; N-[5-(phenylamino)penta-2,4-dien-1-ylidene]aniline hydrochloride
• IUPAC Traditional name: (NE)-N-[(2E,4E)-5-(phenylamino)penta-2,4-dien-1-ylidene]aniline hydrochloride; N-[5-(phenylamino)penta-2,4-dien-1-ylidene]aniline hydrochloride
• Synonyms: N-(5-Phenylamino-2,4-pentadienylidene)aniline monohydrochloride; Glutaconic aldehyde dianilide hydrochloride, mixture of isomers; N-[5-(Phenylamino)-2,4-pentadienylidene]aniline monohydrochloride; 戊烯二醛二苯胺盐酸盐, 异构体混合物

Database IDs

• CAS Number: 1497-49-0
• EC Number: 216-094-3
• MDL Number: MFCD00012630
• Beilstein Number: 3916924
• PubChem SID: 162252819; 24854868
• PubChem CID: 5702667

CALCULATED PROPERTIES

• Molar Refractivity: 85.3984 cm^3
• Polarizability: 30.585411 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9926348
• LogD (pH = 7.4): 3.8656855
• Log P: 3.9071946

PROPERTIES

Physical Property

• Melting Point: 173-175 °C(lit.); ca 124-132°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: C6H5NHCH=CHCH=CHCH=NC6H5·HCl

DETAILS

Sigma Aldrich - 247405

Application
Tricarbocyanine laser dye intermediate
Packaging
5 g in glass bottle

REFERENCES

• Stable source of glutaconic aldehyde.