Basic information
- CAS
32082-45-4- Standard SMILES
O=[N+]([O-])c1ccc2c(c1)OCCOCCOc1ccc([N+](=O)[O-])cc1OCCOCCO2- InChIKey
JLRXOTNWTNNRCW-UHFFFAOYSA-N- Molecular formula
- C20H22N2O10
- Average molar mass
- 450.4 g/mol
- Monoisotopic mass
- 450.1274449
Names & identifiers
- Preferred name
- Dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin, 6,7,9,10,17,18,20,21-octahydro-2,13-dinitro-
- IUPAC
- 11,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
- English name
- trans-4,5'-Dinitrodibenzo-18-crown-6
- Molecular formula
- C20H22N2O10
- Molecular weight
- 450.4
Names & synonyms
32082-45-4Dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin, 6,7,9,10,17,18,20,21-octahydro-2,13-dinitro-NSC6236992,13-Dinitro-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine11,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaeneTRANS-4,5'-DINITRODIBENZO-18-CROWN-6CHEMBL1976076SCHEMBL31474894DTXSID203269513,3'-Dinitrobenzo-18-crown-6JLRXOTNWTNNRCW-UHFFFAOYSA-NDINITRODIBENZO-18-CROWN-6
Show more names
trans-4,5'-dinitrodibenzo-18-ctrans-di(nitrobenzo)-18-crown-6trans-4,5'-Dinitrodibenzo-18-crown-6,98%4,4-DINITRODIBENZO-18-CROWN-6 (CATALOG # 1220A)
STK40071620,24-Dinitro-dibenzo-18-crown-6AKOS001483310NSC-623699NCI60_007029ST023518F0749-00574',5''-Dinitrodibenzo[b,k]-1,4,7,10,13,16-hexaoxacyclooctadeca-2,11-diene
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 147 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 0
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 534
Physicochemical properties
- Melting point
- 210 · 210-212 °C(Solv: chloroform (67-66-3))
- Boiling point
- 621.3 · 621.3±55.0 °C(Predicted)
- Density
- 1.291 · 1.291±0.06 g/cm3(Predicted)
- InChI
- InChI=1S/C20H22N2O10/c23-21(24)15-1-3-17-19(13-15)31-11-7-28-6-10-30-18-4-2-16(22(25)26)14-20(18)32-12-8-27-5-9-29-17/h1-4,13-14H,5-12H2
- InChIKey
- JLRXOTNWTNNRCW-UHFFFAOYSA-N
- SMILES
- O1CCOCCOC2=CC([N+]([O-])=O)=CC=C2OCCOCCOC2=CC([N+]([O-])=O)=CC=C12
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xn
- Risk Statements
- 36 · 36/37/38-22
- Safety Statements
- 37 · 37/39-26
- HS Code
- 29329900 · 29329900
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
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- hs_code
- 29329900
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 37/39-26
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers8 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
唐山环合科技有限公司022-13615473007 13615473007 · [email protected]
上海研易宝医药科技有限公司13661744693 · [email protected]
河南威梯希化工科技有限公司0371-53732842 13383863444 · [email protected]
上海易恩化学技术有限公司400-400-1332688 18019345275 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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