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| CAS No.: | 8044-71-1 |
|---|---|
| Name: | Cetrimide |
| Molecular Structure: | |
 |
|
| Formula: | C17H38BrN |
| Molecular Weight: | 336.39 |
| Synonyms: | Cetab;Cetavlon;Cetraol;Lissolamine V;Morpan CHSA;Morphans;Quammonium;Suticide; |
| EINECS: | 214-291-9 |
| Melting Point: | 245-250 °C(lit.) |
| Solubility: | H2O: 10 % (w/v) |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34-20/21/22 |
| Safety: | 26-36/37/39-45-28 |
| Transport Information: | UN 3263 |
| PSA: | 0.00000 |
| LogP: | 2.39770 |
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Specification
This chemical is called Cetrimide, and it can also be named as Myristyltrimethylammonium bromide. With the molecular formula of C17H38BrN, its molecular weight is 336.39. The CAS registry number of this chemical is 8044-71-1.
Other characteristics of the Cetrimide can be summarised as followings: (1)ACD/LogP: 1.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.54; (4)ACD/LogD (pH 7.4): 1.54; (5)ACD/BCF (pH 5.5): 8.66; (6)ACD/BCF (pH 7.4): 8.66; (7)ACD/KOC (pH 5.5): 163.2; (8)ACD/KOC (pH 7.4): 163.2; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 13.
When you are using this chemical, please be cautious about it as the following: This chemical is harmful to eyes, respiratory system and skin. It causes burns. You should wear suitable protective clothing to avoid contacting with skin and eyes. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: [Br-].C(CCCC[N+](C)(C)C)CCCCCCCCC
2.InChI: InChI=1/C17H38N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;/h5-17H2,1-4H3;1H/q+1;/p-1
3.InChIKey: CXRFDZFCGOPDTD-REWHXWOFAL