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Benzenamine,4-[(1E)-2-(4-methylphenyl)ethenyl]- structure
Benzenamine,4-[(1E)-2-(4-methylphenyl)ethenyl]- structure

Benzenamine,4-[(1E)-2-(4-methylphenyl)ethenyl]-

Iupac Name:(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CAS No.:10236-47-2
Molecular Weight:580.53500
1. Names and Identifiers
1.1 Name
Benzenamine,4-[(1E)-2-(4-methylphenyl)ethenyl]-
1.2 Synonyms

(E)-4'-Methylstilbene-4-amine 3-12-00-03320 (Beilstein Handbook Reference) 4-(2-(4-Methylphenyl)ethenyl)benzenamine 4-[(1E)-2-(4-Methylphenyl)ethenyl]benzenamine 4-[(E)-2-(4-methylphenyl)ethenyl]aniline 4AMINO4METHYLSTILBENE 4-Amino-4'-methylstilbene 4'-Methylstilben-4-amine 4-Stilbenamine,4'-methyl-, (E)- (8CI) 7314-08-1 97136-66-8 Benzenamine, 4-(2-(4-methylphenyl)ethenyl)- Benzenamine, 4-[2-(4-methylphenyl)ethenyl]-, (E)- BRN 2832339 CCRIS 6785 CCRIS 8790 trans-4'-Methyl-4-aminostilbene

1.3 CAS No.
10236-47-2
1.4 CID
442428
1.5 Molecular Formula
C12H17CL2NO (isomer)
1.6 Inchi
InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
1.7 InChkey
DFPMSGMNTNDNHN-ZPHOTFPESA-N
1.8 Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
1.9 Isomers Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
2. 3D Conformer
3. Properties
3.1 Density
1.047
3.2 Melting Point
166 °C
3.3 Boiling Point
696.1°C at 760 mmHg
3.4 Vapour
0mmHg at 25°C
3.5 Refractive Index
-84 ° (C=2, EtOH)
3.6 Flash Point
322.8°C
3.7 Alpha
-91 o (C=1, C2H5OH)
4. Safety and Handling
4.1 Risk Statements
R22
4.2 Safety Statements
S22-S24/25
4.3 Safety

Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.

4.4 Specification

 CCRIS 8790 (CAS NO.7314-08-1) is also called trans-4'-Methyl-4-aminostilbene .

4.5 Toxicity
1.    

mic-sat 6.25 µLg/plate/48H

    MUREAV    Mutation Research. 491 (2001),195.
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:580.53500g/mol
  • Molecular Formula:C12H17CL2NO
  • Compound Is Canonicalized:True
  • Exact Mass:580.179
  • Monoisotopic Mass:580.179
  • Complexity:884
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:8
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:225A^2
  • Heavy Atom Count:41
  • Defined Atom Stereocenter Count:11
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAACRQAAAGgAACAAADBSwmAMyDoAABgCI AqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuQfI7OzOIAAACAAIAABAAAAQABAAAAAAAAAA AA==
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