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Cetrimide

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Name

Cetrimide

EINECS 214-291-9
CAS No. 8044-71-1 Density N/A
PSA 0.00000 LogP 2.39770
Solubility H2O: 10 % (w/v) Melting Point 245-250 °C(lit.)
Formula C17H38BrN Boiling Point N/A
Molecular Weight 336.39 Flash Point N/A
Transport Information UN 3263 Appearance white crystalline powder
Safety 26-36/37/39-45-28 Risk Codes 34-20/21/22
Molecular Structure Molecular Structure of 8044-71-1 (Cetrimide) Hazard Symbols CorrosiveC
Synonyms

Cetab;Cetavlon;Cetraol;Lissolamine V;Morpan CHSA;Morphans;Quammonium;Suticide;

 

Cetrimide 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

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