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N-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonyl]-3-phenylprop-2-enamide structure
N-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonyl]-3-phenylprop-2-enamide structure

N-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonyl]-3-phenylprop-2-enamide

Iupac Name:(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,
16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CAS No.:107868-30-4
Molecular Weight:296.40336
1. Names and Identifiers
1.1 Name
N-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonyl]-3-phenylprop-2-enamide
1.2 Synonyms

AC1NPWNH DTXSID40410265 n-(4-methoxyphenyl)-n-(4-methylbenzene-1-sulfonyl)-3-phenylprop-2-enamide N-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enamide

1.3 CAS No.
107868-30-4
1.4 CID
60198
1.5 Molecular Formula
C13H16IN5 (isomer)
1.6 Inchi
InChI=1/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
1.7 InChkey
BFYIZQONLCFLEV-DAELLWKTSA-N
1.8 Canonical Smiles
CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C
1.9 Isomers Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C
2. 3D Conformer
3. Properties
3.1 Melting Point
155.13℃
3.2 Boiling Point
648.1°C at 760 mmHg
3.3 Vapour
2.02E-08mmHg at 25°C
3.4 Refractive Index
1.572
4. Safety and Handling
4.1 Risk Statements
60-61-51
4.2 Safety Statements
53-22-36/37-57
4.3 HazardClass
8
4.3 Hazard Note
H319; H360
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H319 Causes serious eye irritation

H360 May damage fertility or the unborn child

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.

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.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:296.40336g/mol
  • Molecular Formula:C13H16IN5
  • Exact Mass:296.17763
  • Monoisotopic Mass:296.17763
  • Complexity:653
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:34.1
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
8. Question & Answer
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