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Choline tosylate

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Name

Choline tosylate

EINECS N/A
CAS No. 55357-38-5 Density N/A
PSA 85.81000 LogP 1.66480
Solubility N/A Melting Point 95 ºC
Formula C5H14NO.C7H7O3S;C12H21NO4S Boiling Point N/A
Molecular Weight 275.369 Flash Point N/A
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 55357-38-5 (Choline tosylate) Hazard Symbols IrritantXi
Synonyms

Choline 4-methylbenzenesulphonate salt;

Article Data 7

Choline tosylate Specification

The CAS register number of Choline tosylate is 55357-38-5. It also can be called as Choline 4-methylbenzenesulphonate salt 99% and the systematic name about this chemical is 2-hydroxy-N,N,N-trimethylethanaminium 4-methylbenzenesulfonate. Its molecular formula is C12H21NO4S and molecular weight is 275.36.

Physical properties about Choline tosylate are: (1)ACD/LogP: 0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3; (4)ACD/LogD (pH 7.4): -3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 62.75Å2.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. People must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1.SMILES: O=S([O-])(=O)c1ccc(C)cc1.C[N+](C)(C)CCO
2.InChI: InChI=1/C7H8O3S.C5H14NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-6(2,3)4-5-7/h2-5H,1H3,(H,8,9,10);7H,4-5H2,1-3H3/q;+1/p-1
3.InChIKey: DVGVMQVOCJNXNJ-REWHXWOFAU
4.Std. InChI: InChI=1S/C7H8O3S.C5H14NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-6(2,3)4-5-7/h2-5H,1H3,(H,8,9,10);7H,4-5H2,1-3H3/q;+1/p-1

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