1,1'-Oxalyldiimidazole
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Basic information
- CAS
18637-83-7- Standard SMILES
O=C(C(=O)n1ccnc1)n1ccnc1- InChIKey
ONRNRVLJHFFBJG-UHFFFAOYSA-N- Molecular formula
- C8H6N4O2
- Average molar mass
- 190.16 g/mol
- Monoisotopic mass
- 190.04907543
Overview
structure in first source
Names & identifiers
- Preferred name
- 1,1'-Oxalyldiimidazole
- IUPAC
- 1,2-di(imidazol-1-yl)ethane-1,2-dione
- English name
- 1,1'-Oxalyldiimidazole
- Molecular formula
- C8H6N4O2
- Molecular weight
- 190.16
Names & synonyms
1,1'-OxalyldiimidazoleRefChem:409292627-917-418637-83-71,2-di(1h-imidazol-1-yl)ethane-1,2-dione1,2-di(imidazol-1-yl)ethane-1,2-dione1H-Imidazole, 1,1'-(1,2-dioxo-1,2-ethanediyl)bis-Oxalic acid diimidazolideMFCD00043067bis(1H-imidazol-1-yl)ethane-1,2-dione1,1'-oxalyl-diimidazolSCHEMBL618874
Show more names
SKL174imidazol-3-ideOxalyldiimidazole1,1'-Oxalyldiimidazole>1,1'-Oxalyldi(1H-imidazole)1,1''-OXALYLDIIMIDAZOLE 95+%1,1'-OXALYLDIIMIDAZOLE, TECH.
AKOS015837676NSC 299886SY052195O0200NSC2998861,1/'-OXALYLDIIMIDAZOLEDTXSID201718871,2-diimidazolylethane-1,2-dione
Database identifiers
- CAS
18637-83-7- PubChem CID
- 100439
- DTXSID
DTXSID20171887- EC Number
- 627-917-4
- Nikkaji
- J208.825H
Properties
Computed structural propertiesFilling in
- XLogP
- 0
- Topological polar surface area
- 69.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 230
Physicochemical properties
- Melting point
- 114 · 114-116 °C(lit.)
- Boiling point
- 441.4 · 441.4±28.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- storage temp.
- Refrigerator
- pka
- 1.92 · 1.92±0.10(Predicted)
- form
- Powder
- color
- Yellow to brown
- BRN
- 611833 · 611833
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C8H6N4O2/c13-7(11-3-1-9-5-11)8(14)12-4-2-10-6-12/h1-6H
- InChIKey
- ONRNRVLJHFFBJG-UHFFFAOYSA-N
- SMILES
- C(N1C=NC=C1)(=O)C(N1C=NC=C1)=O
- CAS DataBase Reference
- 18637 · 18637-83-7(CAS DataBase Reference)
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
- Symbol(GHS)
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
Danger
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
Safety data
- F
- 8-10-21
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3259 8/PG 3
- hs_code
- 2933.29.9000
- risk_code
- 21/22-34
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- Hazard statements
- H302-H312-H314
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
Chemistry & industry
Applications
Usespeptide synthesis
Suppliers
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Related reactions
6 records
Compound notes
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