2,2,2-Cryptand

HCID 72801CAS 23978-09-8

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Basic information

Standard SMILES: C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2
InChIKey: AUFVJZSDSXXFOI-UHFFFAOYSA-N
Molecular formula: C18H36N2O6
Average molar mass: 376.494 g/mol
Monoisotopic mass: 376.25733687

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

2,2,2-CRYPTANDCRYPTAND 2224,7,13,16,21,24-HEXAOXA-1,10-DIAZABICYCLO[8.8.8]HEXACOSANE2,2,2-CRYPTKRYPTOFIX(R) 222ligand222Ligand 222CRYPT-2,2,2CRYPTATE 222KRYPTAND 222

Database identifiers

CAS: 23978-09-8
PubChem CID: 72801
DTXSID: DTXSID00178697
UNII: 18V22YHN6G
EC Number: 245-962-4
Nikkaji: J49.432A

Properties

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: White to Off-White
Water Solubility: soluble
BRN: 620282 · 620282
InChI: InChI=1S/C18H36N2O6/c1-7-21-13-14-24-10-4-20-5-11-25-17-15-22-8-2-19(1)3-9-23-16-18-26-12-6-20/h1-18H2
InChIKey: AUFVJZSDSXXFOI-UHFFFAOYSA-N
SMILES: N12CCOCCOCCN(CCOCCOCC1)CCOCCOCC2
CAS DataBase Reference: 23978 · 23978-09-8(CAS DataBase Reference)
FDA UNII: 18 V22YHN6G · 18V22YHN6G
NIST Chemistry Reference: 4 · 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane(23978-09-8)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H315-H318
Precautionary statements: 264 · P264-P270-P280-P301+P312-P302+P352-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36-36/37/39
WGK Germany: 3 · 3
RTECS: 4750000 · MP4750000
HS Code: 2934 · 2934 99 90
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2
Toxicity: 50 orally · LD50 orally in Rabbit: > 300 - 2000 mg/kg

Safety & regulation

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
safety_code: 26-36-36/37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H318
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2
Precautionary statements: P264-P270-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

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.