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52302-51-9

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Basic Information
CAS No.: 52302-51-9
Name: HEXAMETHYLENE TETRAMINE THIOCYANATE
Molecular Structure:
Molecular Structure of 52302-51-9 (HEXAMETHYLENE TETRAMINE THIOCYANATE)
Formula: C7H13N5S
Molecular Weight: 197.26
Synonyms: Thiocyanicacid,compd.with1,3,5,7-Tetraazatricyclo[3.3.1.13,7]decane;HEXAMETHYLENE RHODONATE;HEXAMETHYLENE TETRAMINE THIOCYANATE;thiocyanic acid, compound with 1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane;1,3,5,7-Tetraazatricyclo[3.3.1.13,7]decane/thiocyanic acid,(1:x);Hexamethylene tetramine thiocyanate,98+%
EINECS: 257-829-8
Density: 1.1927 (rough estimate)
Melting Point: 160-165 °C
Boiling Point: 252.7 °C at 760 mmHg
Flash Point: 103.9 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 24/25
PSA: 62.05000
LogP: -0.72782
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Specification

The Thiocyanic acid, compound with 1,3,5,7-tetraazatricyclo(3.3.1.13,7)decane, with CAS registry number 52302-51-9, has the systematic name of 3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane thiocyanate. This chemical is a kind of white crystalline powder. And the chemical formula of this chemical is C7H13N5S.

Physical properties of Thiocyanic acid, compound with 1,3,5,7-tetraazatricyclo(3.3.1.13,7)decane: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.97; (4)ACD/LogD (pH 7.4): 2.17; (5)ACD/BCF (pH 5.5): 16.4; (6)ACD/BCF (pH 7.4): 26.06; (7)ACD/KOC (pH 5.5): 225.49; (8)ACD/KOC (pH 7.4): 358.25; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 9.72 Å2; (13)Flash Point: 103.9 °C; (14)Enthalpy of Vaporization: 49.01 kJ/mol; (15)Boiling Point: 252.7 °C at 760 mmHg; (16)Vapour Pressure: 0.019 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Thiocyanic acid, compound with 1,3,5,7-tetraazatricyclo(3.3.1.13,7)decane irritates to eyes, respiratory system and skin. When use it, avoid contact with skin and eyes. .

You can still convert the following datas into molecular structure:
(1)SMILES: [S-]C#N.N13CN2C[NH+](CN(C1)C2)C3
(2)InChI: InChI=1/C6H12N4.CHNS/c1-7-2-9-4-8(1)5-10(3-7)6-9;2-1-3/h1-6H2;3H
(3)InChIKey: KVQREULTCKEKCG-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C6H12N4.CHNS/c1-7-2-9-4-8(1)5-10(3-7)6-9;2-1-3/h1-6H2;3H
(5)Std. InChIKey: KVQREULTCKEKCG-UHFFFAOYSA-N