2-Chloro-1,3-bis(dimethylamino) Trimethinium Hexafluorophosphate (HF Salt)

CAS Number: 291756-76-8

Molecular Formula: C7H14ClF6N2P

Purity: 99.55

About 2-Chloro-1,3-bis(dimethylamino) Trimethinium Hexafluorophosphate (HF Salt)

2-Chloro-1,3-Bis(Dimethylamino)Trimethinium Hexafluorophosphate is a chemical compound primarily used as an intermediate in the synthesis of pharmaceuticals, notably Etoricoxib, a selective COX-2 inhibitor used to treat pain and inflammation. it has two associated cas numbers: 249561-98-6 and 291756-76-8.

2-Chloro-1,3-bis(dimethylamino) Trimethinium Hexafluorophosphate (HF Salt) Specifications

CAS Number

291756-76-8

Molecular Formula

C7H14ClF6N2P

IUPAC Name

[(Z)-2-chloro-3-(dimethylamino)prop-2-enylidene]-dimethylazanium;hexafluorophosphate

Canonical SMILES

CN(C)/C=C(/C=[N+](C)C)\Cl.F[P-](F)(F)(F)(F)F

InChI Key

PIUHAULDXSPPQV-UHFFFAOYSA-N

InChI

1S/C7H14ClN2.F6P/c1-9(2)5-7(8)6-10(3)4;1-7(2,3,4,5)6/h5-6H,1-4H3;/q+1;-1

MDL Number

MFCD08458255

UNSPSC Code

12181600

eClass

32039000

NACRES

NA.22

HSN No

2933.39.90

CAS Number

291756-76-8

Molecular Formula

C7H14ClF6N2P

IUPAC Name

[(Z)-2-chloro-3-(dimethylamino)prop-2-enylidene]-dimethylazanium;hexafluorophosphate

Canonical SMILES

CN(C)/C=C(/C=[N+](C)C)\Cl.F[P-](F)(F)(F)(F)F

InChI Key

PIUHAULDXSPPQV-UHFFFAOYSA-N

InChI

1S/C7H14ClN2.F6P/c1-9(2)5-7(8)6-10(3)4;1-7(2,3,4,5)6/h5-6H,1-4H3;/q+1;-1

MDL Number

MFCD08458255

UNSPSC Code

12181600

eClass

32039000

NACRES

NA.22

HSN No

2933.39.90

Appearance

Cream to pale yellow crystalline powder

Solubility

Soluble in dimethyl formamide

Moisture content

0.21

Melting range

122°C to 123°C

Purity by HPLC

99.55

Health Hazard

Skin corrosion/irritation (Category 2) Serious eye damage/eye irritation (Category 2) Single exposure: Respiratory tract irritation (Category 3)

(H) Statement

H315 Causes skin irritation. H319 Causes serious eye irritation. H335 May cause respiratory irritation.

(P) Statement

P264 Wash thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P302 IF ON SKIN: P352 Wash with plenty of soap and water. P304 IF INHALED: P340 Remove casualty to fresh air and keep at rest inaposition comfortable for breathing. P305 IF IN EYES: P351 Rinse cautiously with water for several minutes. P338 Remove contact lenses, if present and easy to do.Continue rinsing.

Pharmaceutical Synthesis

Used as a key intermediate in the production of Etoricoxib, enhancing its efficacy in treating inflammatory conditions.

Organic Synthesis

Serves as a reagent in the preparation of various heterocycles and complex organic molecules through nucleophilic substitution reactions.

Storage temperature

Store at 10°C - 25°C Storage

Storage Requirements

Keep away from incompatible substances. Store in a cool, dry, well-ventilated area away from incompatible substances.

Handling advice

Avoid contact with skin, eyes and clothing. Avoid ingestion and inhalation. Avoid prolonged or repeated exposure. Remove contaminated clothing and wash before reuse. Wash thoroughly after handling.

COA

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MSDS

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