3,5,7-Triaza-1-azoniatricyclo[3.3.1.13,7]decane,1-[(2Z)-3-chloro-2-propen-1-yl]-, chloride (1:1) supplier

Name
1-(CIS-3-CHLOROALLYL)-3,5,7-TRIAZA-1-AZONIA-ADAMANTANE CHLORIDE
EINECS
CAS No. 51229-78-8
Density
Solubility
Melting Point 178-210oC
Formula C₉H₁₆Cl₂N₄
Boiling Point 324.8°C at 760 mmHg
Molecular Weight 251.16
Flash Point 150.2°C
Transport Information
Appearance solid
Safety 16-36
Risk Codes 11-22
Molecular Structure
Hazard Symbols F,Xn
Synonyms 3,5,7-Triaza-1-azoniatricyclo[3.3.1.13,7]decane,1-(3-chloro-2-propenyl)-, chloride, (Z)-;3,5,7-Triaza-1-azoniatricyclo[3.3.1.13,7]decane, 1-[(2Z)-3-chloro-2-propenyl]-,chloride (9CI);cis-1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride;cis-1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantantane chloride;1-(cis-3-Chloroallyl)-3,5,7-triaza-1-azonia-adamantane chloride;1-[(2Z)-3-Chloroprop-2-en-1-yl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride;
PSA 9.72000
LogP -2.97600

3,5,7-Triaza-1-azoniatricyclo[3.3.1.13,7]decane,1-[(2Z)-3-chloro-2-propen-1-yl]-, chloride (1:1) Specification

The 3,5,7-Triaza-1-azoniatricyclo[3.3.1.13,7]decane,1-[(2Z)-3-chloro-2-propen-1-yl]-, chloride (1:1), with the CAS registry number 51229-78-8, is also known as 1-(cis-3-Chloroallyl)-3,5,7-triaza-1-azonia-adamantane chloride. It belongs to the product categories of Pharmaceutical Raw Materials; Cosmetic Ingredients & Chemicals. This chemical's molecular formula is C₉H₁₆Cl₂N₄ and molecular weight is 251.16. What's more, its systematic name is 1-[(2Z)-3-Chloroprop-2-en-1-yl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride. It is stable at common pressure and temperature,but it is moisture sensitive and should be protected from moisture and strong oxidizers.

Physical properties of 3,5,7-Triaza-1-azoniatricyclo[3.3.1.13,7]decane,1-[(2Z)-3-chloro-2-propen-1-yl]-, chloride (1:1) are: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.35; (4)ACD/LogD (pH 7.4): 1.35; (5)ACD/BCF (pH 5.5): 6.22; (6)ACD/BCF (pH 7.4): 6.22; (7)ACD/KOC (pH 5.5): 128.82; (8)ACD/KOC (pH 7.4): 128.82; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.72 Å².

When you are using this chemical, please be cautious about it as the following:
It is highly flammable and harmful if swallowed, so you should keep it away from sources of ignition - No smoking. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1N2CN3CN1C[N+](C2)(C3)CC=CCl.[Cl-]
(2)InChI: InChI=1S/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1/b2-1-;
(3)InChIKey: UKHVLWKBNNSRRR-ODZAUARKSA-M

Product Name

1-(CIS-3-CHLOROALLYL)-3,5,7-TRIAZA-1-AZONIA-ADAMANTANE CHLORIDE

3,5,7-Triaza-1-azoniatricyclo[3.3.1.13,7]decane,1-[(2Z)-3-chloro-2-propen-1-yl]-, chloride (1:1) Specification

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