CAS No.5187-82-6,(ETHOXYCARBONYLMETHYL)DIMETHYLSULFONIUM BROMIDE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	5187-82-6
Name:	(ETHOXYCARBONYLMETHYL)DIMETHYLSULFONIUM BROMIDE
Article Data:	27

Formula:	C₆H₁₃BrO₂S
Molecular Weight:	229.138
Synonyms:	(Carboxymethyl)dimethylsulfoniumbromide, ethyl ester (7CI);Sulfonium, (2-ethoxy-2-oxoethyl)dimethyl-, bromide(9CI);Sulfonium, (carboxymethyl)dimethyl-, bromide, ethyl ester (8CI);(Carbethoxymethyl)dimethylsulfonium bromide;(Ethoxycarbonylmethyl)dimethylsulfonium bromide;
EINECS:	225-968-3
Melting Point:	90-94 °C (lit.)
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
Transport Information:	UN 3448
PSA:	51.60000
LogP:	-2.56860

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- China (Mainland)(15)
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Specification

The Sulfonium, (2-ethoxy-2-oxoethyl)dimethyl-, bromide (1:1), with the CAS registry number 5187-82-6, is also known as Carbethoxymethyl-dimethylsulfonium bromide. It belongs to the product categories of Organic Building Blocks; Sulfonium / Sulfoxonium Compounds; Sulfur Compounds. Its EINECS registry number is 225-968-3. This chemical's molecular formula is C₆H₁₃BrO₂S and molecular weight is 229.1352. What's more, its IUPAC name is (2-Ethoxy-2-oxoethyl)-dimethylsulfanium bromide. This chemical's classification code is Drug / Therapeutic Agent. In addition, it must be stored in a dry, cool place below 5 °C. Meanwhile, it should be kept away from contact with ignition source.

Physical properties about Sulfonium, (2-ethoxy-2-oxoethyl)dimethyl-, bromide (1:1) are: (1)H-Bond Donor: 0; (2)H-Bond Acceptor: 3; (3)Rotatable Bond Count: 4; (4)Exact Mass: 227.981963; (5)MonoIsotopic Mass: 227.981963; (6)Topological Polar Surface Area: 27.3; (7)Heavy Atom Count: 10; (8)Formal Charge: 0; (9)Complexity: 91.1; (10)Isotope Atom Count: 0; (11)Defined Atom StereoCenter Count: 0; (12)Undefined Atom StereoCenter Count: 0; (13)Defined Bond StereoCenter Count: 0; (14)Undefined Bond StereoCenter Count: 0; (15)Covalently-Bonded Unit Count: 2.

You can still convert the following datas into molecular structure:
(1) SMILES: [Br-].O=C(OCC)C[S+](C)C
(2) InChI: InChI=1/C6H13O2S.BrH/c1-4-8-6(7)5-9(2)3;/h4-5H2,1-3H3;1H/q+1;/p-1
(3) InChIKey: JXFPTJYKYKVENJ-REWHXWOFAS

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	subcutaneous	390mg/kg (390mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 44, Pg. 63, 1932.