CAS No.126-83-0,3-CHLORO-2-HYDROXYPROPANESULFONIC ACID SODIUM SALT Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	126-83-0
Name:	3-CHLORO-2-HYDROXYPROPANESULFONIC ACID SODIUM SALT
Article Data:	25

Formula:	C₃H₇ClO₄S^.Na
Molecular Weight:	196.587
Synonyms:	1-Propanesulfonicacid, 3-chloro-2-hydroxy-, monosodium salt (8CI,9CI);1-Chloro-2-hydroxypropane-3-sulfonicacid sodium salt;3-Chloro-2-hydroxy-1-propanesulfonic acid sodium salt;3-Chloro-2-hydroxypropanesulfonate sodium salt;NSC 52602;NSC 53150;Sodium1-chloro-2-hydroxypropane-3-sulfonate;Sodium2-hydroxy-3-chloropropanesulfonate;Sodium3-chloro-2-hydroxy-1-propanesulfonate;Sodium3-chloro-2-hydroxypropane-1-sulfonic acid;Sodium 3-chloro-2-hydroxypropylsulfonate;Sodium epichlorohydrinsulfonate;
EINECS:	204-807-0
Density:	1.649 g/cm3
Solubility:	405g/L at 20℃
Appearance:	white crystalline powder
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	85.81000
LogP:	0.21210

Synthetic route

: 106-89-8
epichlorohydrin

: 126-83-0
sodium 3-chloro-2-hydroxypropane-sulfonate

Conditions

Conditions	Yield
With sodium hydrogensulfite In water at 85℃;	80.6%
With sodium hydrogensulfite In water
With sodium hydrogen sulfate In water

: sodium metabisulfite

: 106-89-8
epichlorohydrin

: 126-83-0
sodium 3-chloro-2-hydroxypropane-sulfonate

Conditions

Conditions	Yield
In sodium hydroxide; water	50%
In sodium hydroxide; water	50%

: 96-23-1
1,3-Dichloro-2-propanol

Na2SO3: Na2SO3

: 126-83-0
sodium 3-chloro-2-hydroxypropane-sulfonate

Conditions

Conditions	Yield
With water

: 106-89-8
epichlorohydrin

NaHSO3: NaHSO3

: 126-83-0
sodium 3-chloro-2-hydroxypropane-sulfonate

Conditions

Conditions	Yield
With water at 15℃;
beim Erhitzen auf dem Wasserbad;

: sodium hydrogensulfite

: 106-89-8
epichlorohydrin

: 7757-83-7
sodium sulfite

: 126-83-0
sodium 3-chloro-2-hydroxypropane-sulfonate

Conditions

Conditions	Yield
In water	424.0 g (82%)

...Expand

: sodium hydrogensulfite

: 106-89-8
epichlorohydrin

: 126-83-0
sodium 3-chloro-2-hydroxypropane-sulfonate

Conditions

Conditions	Yield
In not given 100°C;
In not given 100°C;

: 66794-22-7
epoxychloropropane

: 126-83-0
sodium 3-chloro-2-hydroxypropane-sulfonate

Conditions

Conditions	Yield
With sodium sulfate under 1034.32 Torr; Inert atmosphere; Heating;

: 126-83-0
sodium 3-chloro-2-hydroxypropane-sulfonate

: 124-40-3
dimethyl amine

: 3-(dimethylamino)-2-hydroxy-1-propanesulfonic acid sodium salt

Conditions

Conditions	Yield
In water at 2.8 - 20℃;	100%

: 126-83-0
sodium 3-chloro-2-hydroxypropane-sulfonate

: 149968-48-9
N-erucamidopropyl-N,N-dimethylamine

: 164118-71-2
erucyl dimethylamidopropyl hydroxy sulfobetaine

Conditions

Conditions	Yield
With sodium hydroxide In water; isopropyl alcohol at 78℃; for 12h;	92%

: 126-83-0
sodium 3-chloro-2-hydroxypropane-sulfonate

: 7311-30-0
N-methyldodecylamine

: 1414933-00-8
2-hydroxy-3-(N-methyldodecylammonio)propanesulfonate

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 130℃; for 24h; Inert atmosphere;	91%

Raw Materials

96-23-1

106-89-8

Downstream Products

107-57-3

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Specification

The IUPAC name of 1-Propanesulfonic acid,3-chloro-2-hydroxy-, sodium salt (1:1) is 3-chloro-2-hydroxypropane-1-sulfonic acid; sodium. With the CAS registry number 126-83-0, it is also named as Sodium 3-chloro-2-hydroxypropylsulfonate. The product's other registry number is 97867-30-6. Besides, it is white crystalline powder, which should be stored at room temperature. In addition, its molecular formula is C₃H₇ClO₄S^.Na and molecular weight is 196.58.

The other characteristics of this product can be summarized as: (1)EINECS: 204-807-0; (2)ACD/LogP: -1.82; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -5.28; (5)ACD/LogD (pH 7.4): -5.32; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 4; (11)#H bond donors: 2; (12)#Freely Rotating Bonds: 4; (13)Polar Surface Area: 71.98 Å²; (14)Melting Point: 256 °C.

Uses of 1-Propanesulfonic acid,3-chloro-2-hydroxy-, sodium salt (1:1): it can react with 3,5-dimethyl-N-ethylaniline to get sodium salt of 3,5-dimethyl-N-ethyl-N-(2-hydroxy-3-sulfopropyl)aniline.

This reaction needs NaOH, propan-2-ol and H₂O by heating for 3 hours. The yield is 68 %.

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, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C(C(CCl)O)S(=O)(=O)O.[Na]
(2)InChI: InChI=1S/C3H7ClO4S.Na/c4-1-3(5)2-9(6,7)8;/h3,5H,1-2H2,(H,6,7,8)
(3)InChIKey: NWISHBWZLSLOBC-UHFFFAOYSA-N