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CAS No.: | 53684-57-4 |
---|---|
Name: | N-Chlorobetainyl chloride |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C5H11Cl2NO |
Molecular Weight: | 172.054 |
Synonyms: | Ethanaminium,2-chloro-N,N,N-trimethyl-2-oxo-, chloride (9CI);[(Chloroformyl)methyl]trimethylammoniumchloride (6CI,7CI);N-Chlorobetainyl chloride;ethanaminium, 2-chloro-N,N,N-trimethyl-2-oxo-, chloride (1:1); |
Melting Point: | 64 °C |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 17.07000 |
LogP: | -2.53800 |
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The N-Chlorobetainyl chloride, with the CAS registry number 53684-57-4, has the systematic name of 2-chloro-N,N,N-trimethyl-2-oxoethanaminium chloride. It belongs to the product category of Pharmacetical. And the molecular formula of the chemical is C5H11Cl2NO.
The characteristics of N-Chlorobetainyl chloride are as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 2; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 17.07 Å2.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Cl-].ClC(=O)C[N+](C)(C)C
(2)InChI: InChI=1/C5H11ClNO.ClH/c1-7(2,3)4-5(6)8;/h4H2,1-3H3;1H/q+1;/p-1
(3)InChIKey: UMGZDDHBCPLZEB-REWHXWOFAA