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CAS No.: | 7403-46-5 |
---|---|
Name: | 2-CHLORO-1-METHYLPYRIDINIUM P-TOLUENESULFONATE |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C13H16ClNO3S |
Molecular Weight: | 299.778 |
Synonyms: | 2-Chloro-1-methylpyridinium toluene-p-sulphonate;2-Chloro-1-methyl-2H-pyridine; 4-methylbenzenesulfonic acid;2-Chloro-1-methylpyridinium p-toluenosulfonate; |
EINECS: | 231-008-4 |
Melting Point: | 125 °C |
Solubility: | almost transparency |
Risk Codes: | 36/37/38 |
Safety: | 36/37/39 |
PSA: | 69.46000 |
LogP: | 3.14440 |
2-chloropyridine
methyl p-toluene sulfonate
2-chloro-1-methylpyridinium p-toluenesulfonate
Conditions | Yield |
---|---|
at 80 - 85℃; for 1h; | 88% |
With benzene | |
at 70℃; for 6h; Methylation; | |
at 60℃; for 16h; Inert atmosphere; Neat (no solvent); |
2-chloro-1-methylpyridinium p-toluenesulfonate
1-methyl-2-fluoropyridinium p-toluenesulfonate
Conditions | Yield |
---|---|
With potassium fluoride In acetonitrile for 1h; Product distribution / selectivity; Reflux; | 90% |
2-chloro-1-methylpyridinium p-toluenesulfonate
Conditions | Yield |
---|---|
In dichloromethane at 30℃; for 1h; | 86% |
2-chloro-1-methylpyridinium p-toluenesulfonate
piperidinium O,O'-diethylphosphorodithioate
O,O,O,O-tetraethyl trithiopyrophosphate
Conditions | Yield |
---|---|
In dichloromethane at 30℃; for 1h; | 77% |
2-chloro-1-methylpyridinium p-toluenesulfonate
Conditions | Yield |
---|---|
In dichloromethane at 30℃; for 1h; | 75% |
2-chloro-1-methylpyridinium p-toluenesulfonate
bis-(O,O'-diphenylphosphorothioyl)-sulfide
Conditions | Yield |
---|---|
In dichloromethane at 30℃; for 1h; | 66% |
2-chloro-1-methylpyridinium p-toluenesulfonate
piperidinium diphenylphosphinodithioate
A
1-methyl-2-pyridinethione
B
bis(diphenylphosphinothioyl) sulfide
Conditions | Yield |
---|---|
In dichloromethane at 30℃; for 1h; | A 65% B 62% |
2-chloro-1-methylpyridinium p-toluenesulfonate
bis(O,O'-di-propylphosphorothioyl) sulfide
Conditions | Yield |
---|---|
In dichloromethane at 30℃; for 1h; | 65% |
2-chloro-1-methylpyridinium p-toluenesulfonate
bis(O,O'-di-butylphosphorothioyl) sulfide
Conditions | Yield |
---|---|
In dichloromethane at 30℃; for 1h; | 63% |
2-chloro-1-methylpyridinium p-toluenesulfonate
piperidinium O,O'-di-isopropylphosphorodithioate
O,O,O,O-tetraisopropyl pyrophosphorotrithioate
Conditions | Yield |
---|---|
In dichloromethane at 30℃; for 1h; | 61% |
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The 6-Chloro-1-methyl-pyridine; 4-methylbenzenesulfonic acid, with the CAS registry number 7403-46-5, is also known as 2-Chloro-1-methylpyridinium toluene-p-sulphonate. It belongs to the product categories of Condensation & Active Esterification; Pyridinium Compounds; Synthetic Organic Chemistry. Its EINECS registry number is 231-008-4. This chemical's molecular formula is C13H14ClNO3S and molecular weight is 299.77. What's more, its systematic name is called 2-Chloro-1-methylpyridinium 4-methylbenzenesulfonate. It should be kept in a cold and dry place.
Physical properties about 6-Chloro-1-methyl-pyridine; 4-methylbenzenesulfonic acid 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: 62.75 Å2.
Uses of 6-Chloro-1-methyl-pyridine; 4-methylbenzenesulfonic acid: it is used to produce other chemicals. For example, it can react with Piperidinium O,O'-diethylphosphorodithioate to get 1,2-Trithio-diphosphoric acid tetra-O-ethyl ester. This reaction needs reagent CH2Cl2 at temperature of 30 °C. The reaction time is 1 hour. The yield is 77 %.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1) SMILES: C[n+]1ccccc1Cl.[O-]S(=O)(=O)c1ccc(C)cc1
(2) InChI: InChI=1/C7H8O3S.C6H7ClN/c1-6-2-4-7(5-3-6)11(8,9)10;1-8-5-3-2-4-6(8)7/h2-5H,1H3,(H,8,9,10);2-5H,1H3/q;+1/p-1
(3) InChIKey: KWNGIKVZXFFZNN-REWHXWOFAE