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3,11-Dibenzyl-1,4,7,10,13-pentaazacyclohexadecane structure
3,11-Dibenzyl-1,4,7,10,13-pentaazacyclohexadecane structure

3,11-Dibenzyl-1,4,7,10,13-pentaazacyclohexadecane

Iupac Name:dipotassium;sulfonatooxy sulfate
CAS No.:7727-21-1
Molecular Weight:270.32
1. Names and Identifiers
1.1 Name
3,11-Dibenzyl-1,4,7,10,13-pentaazacyclohexadecane
1.2 Synonyms

1,4,7,10,13-Pentaazacyclohexadecane, 3,11-bis(phenylmethyl)- 185303-32-6 3,11-Dibenzyl-1,4,7,10,13-pentaazacyclohexadecane CTK0A4767 DTXSID10774806

1.3 CAS No.
7727-21-1
1.4 CID
24412
1.5 Molecular Formula
C7H14N2O3S (isomer)
1.6 Inchi
InChI=1S/2K.H2O8S2/c;;1-9(2,3)7-8-10(4,5)6/h;;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2
1.7 InChkey
USHAGKDGDHPEEY-UHFFFAOYSA-L
1.8 Canonical Smiles
[O-]S(=O)(=O)OOS(=O)(=O)[O-].[K+].[K+]
1.9 Isomers Smiles
[O-]S(=O)(=O)OOS(=O)(=O)[O-].[K+].[K+]
2. 3D Conformer
3. Properties
3.1 Melting Point
1067 °C
3.2 Refractive Index
INDICES OF REFRACTION: 1.461, 1.467, 1.566
4. Safety and Handling
4.1 Risk Statements
8-22-36/37/38-42/43
4.2 Safety Statements
22-24-26-37
4.3 HazardClass
5.1
4.4 PackingGroup
III
4.5 Transport
UN 1492 5.1/PG 3
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Oxidizing solids, Category 3

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Skin sensitization, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

Respiratory sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H272 May intensify fire; oxidizer

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H317 May cause an allergic skin reaction

H335 May cause respiratory irritation

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

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P220 Keep away from clothing and other combustible materials.

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

P264 Wash ... thoroughly after handling.

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

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

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

P271 Use only outdoors or in a well-ventilated area.

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

Response

P370+P378 In case of fire: Use ... to extinguish.

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

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

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.

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

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

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

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

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

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:270.32g/mol
  • Molecular Formula:C7H14N2O3S
  • Compound Is Canonicalized:True
  • Exact Mass:269.831
  • Monoisotopic Mass:269.831
  • Complexity:206
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:150A^2
  • Heavy Atom Count:12
  • 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:3
  • CACTVS Substructure Key Fingerprint: AAADcQAAPABgYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAA AAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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