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Home> Encyclopedia > Hot Product Listed 5   > 5-Hexenoic acid,6-[3-[2-[[(4-iodophenyl)sulfonyl]amino]-1,1-dimethylethyl]phenyl]-6-(3-pyridinyl)-,(...
5137-55-3 structure

5-Hexenoic acid,6-[3-[2-[[(4-iodophenyl)sulfonyl]amino]-1,1-dimethylethyl]phenyl]-6-(3-pyridinyl)-,(5E)-

CAS No.:5137-55-3
Molecular Weight:404.15596
Molecular Formula:C15H15CLN2O3S (isomer)
Names and Identifiers
Synonyms

5-Hexenoicacid, 6-[3-[2-[[(4-iodophenyl)sulfonyl]amino]-1,1-dimethylethyl]phenyl]-6-(3-pyridinyl)-,(E)- GR 108774

Inchi
InChI=1/C25H54N.ClH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;/h5-25H2,1-4H3;1H/q+1;/p-1
Canonical Smiles
CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-]
Properties
Density
1.48
Melting Point
-20℃
Boiling Point
445°C at 760 mmHg
Refractive Index
n20/D 1.4665(lit.)
Flash Point
240.5°C
HS Code
29239000
Safety and Handling
Risk Statements
R22;R38;R41;R50/53
Safety Statements
S26;S39;S60;S61
HazardClass
6.1
PackingGroup
III
Transport
UN 2810
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

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.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:404.15596g/mol
  • Molecular Formula:C15H15CLN2O3S
  • Exact Mass:403.394478
  • Monoisotopic Mass:403.394478
  • Complexity:220
  • Rotatable Bond Count:21
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:0
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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