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Benzonitrile, 4-[(phenylimino)methyl]- structure
Benzonitrile, 4-[(phenylimino)methyl]- structure

Benzonitrile, 4-[(phenylimino)methyl]-

Iupac Name:(Z)-but-2-enedioic acid;
5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,
3-thiazolidine-2,4-dione
CAS No.:155141-29-0
Molecular Weight:473.49892
1. Names and Identifiers
1.1 Name
Benzonitrile, 4-[(phenylimino)methyl]-
1.2 Synonyms

22257-39-2 4-(phenyliminomethyl)benzonitrile 4-[(1e)-(phenylimino)methyl]benzonitrile 4-[(E)-Phenyliminomethyl]benzonitrile 4-[(phenylimino)methyl]benzonitrile AC1N6TEX AKOS001592484 Benzonitrile, 4-[(phenylimino)methyl]- BG01797013 CTK0J6568 DTXSID90401123 n-(4-cyanobenzylidene)aniline OR243684 p-cyanobenzylideneaniline

1.3 CAS No.
155141-29-0
1.4 CID
5281055
1.5 Molecular Formula
C7H8O?K (isomer)
1.6 Inchi
InChI=1S/C18H19N3O3S.C4H4O4/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15;5-3(6)1-2-4(7)8/h2-9,15H,10-12H2,1H3,(H,20,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-
1.7 InChkey
SUFUKZSWUHZXAV-BTJKTKAUSA-N
1.8 Canonical Smiles
CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3.C(=CC(=O)O)C(=O)O
1.9 Isomers Smiles
CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3.C(=C\C(=O)O)\C(=O)O
2. Properties
2.1 Melting Point
235-240°C
3. Safety and Handling
3.1 Risk Statements
R20/21/22
3.2 Safety Statements
24/25-37/39-26
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

Reproductive toxicity, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

H361 Suspected of damaging fertility or the unborn child

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P273 Avoid release to the environment.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:473.49892g/mol
  • Molecular Formula:C7H8O?K
  • Exact Mass:473.125671
  • Monoisotopic Mass:473.125671
  • Complexity:588
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:171
  • Heavy Atom Count:33
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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