2,2,2-Cryptand
Basic information
- CAS
23978-09-8- Standard SMILES
C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2- InChIKey
AUFVJZSDSXXFOI-UHFFFAOYSA-N- Molecular formula
- C18H36N2O6
- Average molar mass
- 376.5 g/mol
- Monoisotopic mass
- 376.25733687
Overview
forms ligands with metal cations; structure
Names & identifiers
- Preferred name
- 2,2,2-Cryptand
- IUPAC
- 4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane
- English name
- Kryptofix 222
- Molecular formula
- C18H36N2O6
- Molecular weight
- 376.49
Names & synonyms
23978-09-84,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosaneCryptand 222Cryptating agent 222Cryptate 222Ligand 222Cryptofix 222Kriptofix 222Kryptand 222Cryptand C 2222,2,2-CryptandCryptand-222
Show more names
2,2,2-CRYPTKRYPTOFIX(R) 222ligand222CRYPT-2,2,2
4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo(8.8.8)hexacosane18V22YHN6GNSC-264495DTXSID00178697A-(222)RefChem:508187DTXCID60101188245-962-4
Database identifiers
- CAS
23978-09-8- PubChem CID
- 72801
- DTXSID
DTXSID00178697- UNII
- 18V22YHN6G
- EC Number
- 245-962-4
- Nikkaji
- J49.432A
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 61.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 0
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 247
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Other Nitrogen Compounds
SpringerMaterials PropertiesChemical shift
LogP-0.1
Physical DescriptionColorless to light yellow crystals; [EMD MSDS]
Physicochemical properties
- Melting point
- 68 · 68-71 °C(lit.)
- Boiling point
- 505.03 °C · 505.03°C (rough estimate)
- Density
- 1.1888 · 1.1888 (rough estimate)
- refractive index
- 1.57 · 1.5700 (estimate)
- storage temp.
- 2 °C · Store at +2°C to +8°C.
- solubility
- Chloroform (Slightly), Methanol (Slightly, Heated)
- form
- Solid
- pka
- 7.21 · 7.21±0.20(Predicted)
- color
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo8.8.8hexacosane: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards SummaryIntraperitoneal LD50 (rat) = 110 mg/kg; Intravenous LD50 (rat) = 35 mg/kg; [RTECS] An irritant; [EMD MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- MP4750000
- hs_code
- 2934 99 90
- Toxicity
- LD50 orally in Rabbit: > 300 - 2000 mg/kg
- risk_code
- 36/37/38-22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi,Xn
Chemistry & industry
Uses & manufacturing
UsesUsed as an analytical reagent; [EMD MSDS] Forms ligands with metal cations. [ChemIDplus]
Applications
UsesKryptofix 222 is used in the synthesis of hybrid metal-organic salts. It is also an impurity in the preparation of Fludeoxyglucose (D232570), a D-Glucose (G595000) derivative used in the synthesis of sugar nucleotides and oligosaccharides.
Upstream & downstream products
Upstream raw materials
Related reactions
15 records
Compound notes
Loading…