Thiocyanic acid, compound with 1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane
Basic information
- CAS
52302-51-9- Standard SMILES
C1N2CN3CN1CN(C2)C3.N#CS- InChIKey
KVQREULTCKEKCG-UHFFFAOYSA-N- Molecular formula
- C7H13N5S
- Average molar mass
- 199.28 g/mol
- Monoisotopic mass
- 199.08916661
Names & identifiers
- Preferred name
- Thiocyanic acid, compound with 1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane
- IUPAC
- 1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid
Names & synonyms
Thiocyanic acid, compound with 1,3,5,7-tetraazatricyclo(3.3.1.13,7)decaneThiocyanic acid, compound with 1,3,5,7-tetraazatricyclo[3.3.1.13,7]decaneRefChem:897784257-829-8EINECS 257-829-8Methenamine thiocyanate72952-09-1UNII-90C57NSY4E90C57NSY4EEINECS 277-118-6Thiocyanic acid, compound with 1,3,5,7-tetraazatricyclo(3.3.1.13,7)decane (1:1)52302-51-9
Show more names
Hexamethylenetetramine thiocyanateSCHEMBL11407637DTXSID20966679HEXAMETHYLENETETRAMINE, THIOCYANATEQ27271316Thiocyanic acid--1,3,5,7-tetraazatricyclo[3.3.1.1~3,7~]decane (1/1)
Database identifiers
- CAS
52302-51-9、72952-09-1- PubChem CID
- 53471244
- DTXSID
DTXSID20966679- UNII
- 90C57NSY4E
- EC Number
- 257-829-8、277-118-6
Properties
Computed structural properties
- Topological polar surface area
- 37.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 116
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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