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Home> Hot Product Listed F   > F3398-2057
4450-68-4 structure

F3398-2057

Iupac Name:(4-nitrophenyl)methyl 4-methylbenzenesulfonate
CAS No.:4450-68-4
Molecular Weight:307.32172
Molecular Formula:C23H26N2O3 (isomer)
Names and Identifiers
Synonyms

AKOS021690934 MCULE-9237053332 MOLPORT-009-707-219 n-(2,5-dimethoxybenzyl)-3-(8-methyl-4-oxo-4,5-dihydro-3h-pyrimido[5,4-b]indol-3-yl)propanamide ZINC35424211

Inchi
InChI=1/C14H13NO5S/c1-11-2-8-14(9-3-11)21(18,19)20-10-12-4-6-13(7-5-12)15(16)17/h2-9H,10H2,1H3
Canonical Smiles
CC1=CC=C(C=C1)S(=O)(=O)OCC2=CC=C(C=C2)[N+](=O)[O-]
Properties
Refractive Index
1.598
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Respiratory sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H317 May cause an allergic skin reaction

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P284 [In case of inadequate ventilation] wear respiratory protection.

Response

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

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

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

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:307.32172g/mol
  • Molecular Formula:C23H26N2O3
  • Exact Mass:307.051443
  • Monoisotopic Mass:307.051443
  • Complexity:437
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:97.6
  • Heavy Atom Count:21
  • 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:1
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