Basic information
- CAS
13980-04-6- Standard SMILES
O=NN1CN(N=O)CN(N=O)C1- InChIKey
HFWOSHMLDRSIDN-UHFFFAOYSA-N- Molecular formula
- C3H6N6O3
- Average molar mass
- 174.12 g/mol
- Monoisotopic mass
- 174.05013805
Overview
1,3,5-trinitroso-1,3,5-triazinane is a nitrosamine and a member of 1,3,5-triazinanes.
Names & identifiers
- Preferred name
- Hexahydro-1,3,5-trinitroso-1,3,5-triazine
- IUPAC
- 1,3,5-trinitroso-1,3,5-triazinane
- English name
- hexahydro-1,3,5-trinitroso-1,3,5-triazine
- Molecular formula
- C3H6N6O3
- Molecular weight
- 174.12
Names & synonyms
Hexahydro-1,3,5-trinitroso-1,3,5-triazine13980-04-6TrinitrosotrimethylenetriamineMK86FR3SN8TNX cpdDTXSID10161171RefChem:191846DTXCID6083662237-766-21,3,5-Trinitroso-1,3,5-triazinane1,3,5-Triazine, hexahydro-1,3,5-trinitroso-Hexahydro-1,3,5-s-triazine
Show more names
Nitrosogen, TRDXTRI-N-NITROSOHEXAHYDRO-1,3,5-TRIAZINE1,3,5-Trinitrosohexahydro-1,3,5-triazine1,3,5-Trinitroso-1,3,5-triazacyclohexane
1,3,5-Trinitrosohexahydro-s-triazineTrinitrosotrimethylentriaminHexahydro-1,3,5-trinitroso-s-triazines-TRIAZINE, HEXAHYDRO-1,3,5-TRINITROSO-EINECS 237-766-2Trinitrosotrimethylentriamin [German]BRN 0014853CCRIS 9502
Database identifiers
- CAS
13980-04-6- PubChem CID
- 26368
- DTXSID
DTXSID10161171- ChEMBL
CHEMBL352556
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 151
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
PesticidesPesticide
Physicochemical properties
- Melting point
- 102.85 °C · 102.85°C
- Boiling point
- 305.07 °C · 305.07°C (rough estimate)
- Density
- 1.7121 · 1.7121 (rough estimate)
- refractive index
- 1.7 · 1.7000 (estimate)
- pka
- -9.65 · -9.65±0.20(Predicted)
- FDA UNII
- 86 FR3SN8 · MK86FR3SN8
- EPA Substance Registry System
- 1 · 1,3,5-Triazine, hexahydro-1,3,5-trinitroso- (13980-04-6)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: 1,3,5-Triazine, hexahydro-1,3,5-trinitroso-
Other Safety InformationIMAP assessments - 1,3,5-Triazine, hexahydro-1,3,5-trinitroso-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501
Chemistry & industry
Suppliers6 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
SelectLab Chemicals GmbH+49-(0)2383-919350 · [email protected]
台州川旭医药科技有限公司[email protected] · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Additional notes
DefinitionChEBI: 1,3,5-trinitroso-1,3,5-triazinane is a member of 1,3,5-triazinanes and a nitrosamine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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